tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid

C64H82N2O10 — CID 164969436

IUPACtert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)[C@@H](C)CC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)/C=C(\C)C(=O)O.CC[C@H](C)[C@@H](NC(=O)[C@@H](C)CC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H45NO5.C30H37NO5/c1-9-21(2)31(22(3)18-24(5)33(38)40-34(6,7)8)35-32(37)23(4)19-30(36)39-20-29-27-16-12-10-14-25(27)26-15-11-13-17-28(26)29;1-6-18(2)28(19(3)15-21(5)30(34)35)31-29(33)20(4)16-27(32)36-17-26-24-13-9-7-11-22(24)23-12-8-10-14-25(23)26/h10-18,21-23,29,31H,9,19-20H2,1-8H3,(H,35,37);7-15,18-20,26,28H,6,16-17H2,1-5H3,(H,31,33)(H,34,35)/b24-18+;21-15+/t21-,22-,23-,31+;18-,19-,20-,28+/m00/s1
InChIKeyCXOAGGJSTZUFAK-BISJGQBVSA-N
MW1039.36 g/mol
LogP12.39
Rot. Bonds22

About tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid

tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid (PubChem CID 164969436) has the molecular formula C64H82N2O10 and a molecular weight of 1039.36 g/mol. Its IUPAC name is tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid.

Molecular Properties

Compound Nametert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid
PubChem CID164969436
Molecular FormulaC64H82N2O10
Molecular Weight1039.36 g/mol
Exact Mass1038.60
IUPAC Nametert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)[C@@H](C)CC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)/C=C(\C)C(=O)O.CC[C@H](C)[C@@H](NC(=O)[C@@H](C)CC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H45NO5.C30H37NO5/c1-9-21(2)31(22(3)18-24(5)33(38)40-34(6,7)8)35-32(37)23(4)19-30(36)39-20-29-27-16-12-10-14-25(27)26-15-11-13-17-28(26)29;1-6-18(2)28(19(3)15-21(5)30(34)35)31-29(33)20(4)16-27(32)36-17-26-24-13-9-7-11-22(24)23-12-8-10-14-25(23)26/h10-18,21-23,29,31H,9,19-20H2,1-8H3,(H,35,37);7-15,18-20,26,28H,6,16-17H2,1-5H3,(H,31,33)(H,34,35)/b24-18+;21-15+/t21-,22-,23-,31+;18-,19-,20-,28+/m00/s1
InChIKeyCXOAGGJSTZUFAK-BISJGQBVSA-N
XLogP12.39
TPSA174.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.36
LogP ≤ 512.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-3-methylpentanoic acid
CID 149470928
5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 162054957
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine
CID 162054956
(3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid
CID 170895498
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 146012852

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid?
The IUPAC name of tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid (CID 164969436) is tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid.
What is the SMILES notation for tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid?
The canonical SMILES for tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid is CC[C@H](C)[C@@H](NC(=O)[C@@H](C)CC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)/C=C(\C)C(=O)O.CC[C@H](C)[C@@H](NC(=O)[C@@H](C)CC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)/C=C(\C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid?
The InChIKey is CXOAGGJSTZUFAK-BISJGQBVSA-N. The full InChI is InChI=1S/C34H45NO5.C30H37NO5/c1-9-21(2)31(22(3)18-24(5)33(38)40-34(6,7)8)35-32(37)23(4)19-30(36)39-20-29-27-16-12-10-14-25(27)26-15-11-13-17-28(26)29;1-6-18(2)28(19(3)15-21(5)30(34)35)31-29(33)20(4)16-27(32)36-17-26-24-13-9-7-11-22(24)23-12-8-10-14-25(23)26/h10-18,21-23,29,31H,9,19-20H2,1-8H3,(H,35,37);7-15,18-20,26,28H,6,16-17H2,1-5H3,(H,31,33)(H,34,35)/b24-18+;21-15+/t21-,22-,23-,31+;18-,19-,20-,28+/m00/s1.
What are the key properties of tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid?
tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid has a molecular weight of 1039.36 g/mol, XLogP of 12.39, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoate;(E,4S,5R,6S)-5-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,4,6-trimethyloct-2-enoic acid is sourced from PubChem (CID 164969436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).