ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate

C33H40N4O9 — CID 155638429

IUPACditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C33H40N4O9/c1-32(2,3)45-29(41)25-15-24(28(40)37(25)31(43)46-33(4,5)6)35-27(39)23(16-26(34)38)36-30(42)44-17-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h7-14,22-25H,15-17H2,1-6H3,(H2,34,38)(H,35,39)(H,36,42)/t23-,24+,25-/m0/s1
InChIKeyNUTUBWPDPJZHQQ-GVAUOCQISA-N
MW636.70 g/mol
LogP3.13
Rot. Bonds8

About ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 155638429) has the molecular formula C33H40N4O9 and a molecular weight of 636.70 g/mol. Its IUPAC name is ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID155638429
Molecular FormulaC33H40N4O9
Molecular Weight636.70 g/mol
Exact Mass636.28
IUPAC Nameditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C33H40N4O9/c1-32(2,3)45-29(41)25-15-24(28(40)37(25)31(43)46-33(4,5)6)35-27(39)23(16-26(34)38)36-30(42)44-17-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h7-14,22-25H,15-17H2,1-6H3,(H2,34,38)(H,35,39)(H,36,42)/t23-,24+,25-/m0/s1
InChIKeyNUTUBWPDPJZHQQ-GVAUOCQISA-N
XLogP3.13
TPSA183.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.70
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126589549
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-1-yl]propanoic acid
CID 169035460
9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 71050746
1-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 100928046
(2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 169035464
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
tert-butyl (2R)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 163320962
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate (CID 155638429) is ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is NUTUBWPDPJZHQQ-GVAUOCQISA-N. The full InChI is InChI=1S/C33H40N4O9/c1-32(2,3)45-29(41)25-15-24(28(40)37(25)31(43)46-33(4,5)6)35-27(39)23(16-26(34)38)36-30(42)44-17-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h7-14,22-25H,15-17H2,1-6H3,(H2,34,38)(H,35,39)(H,36,42)/t23-,24+,25-/m0/s1.
What are the key properties of ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 636.70 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R)-4-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155638429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).