tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate

C35H41N3O7 — CID 23636339

IUPACtert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](C)N(C(=O)[C@H](C)NC(=O)OC1c2ccccc2-c2ccccc21)[C@@H](CO)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H41N3O7/c1-21(37-34(43)44-30-27-18-12-10-16-25(27)26-17-11-13-19-28(26)30)32(41)38(29(20-39)24-14-8-7-9-15-24)23(3)31(40)36-22(2)33(42)45-35(4,5)6/h7-19,21-23,29-30,39H,20H2,1-6H3,(H,36,40)(H,37,43)/t21-,22-,23-,29-/m0/s1
InChIKeyDBWJHAKYZBWNDF-VCTIXIOLSA-N
MW615.73 g/mol
LogP4.67
Rot. Bonds10

About tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate (PubChem CID 23636339) has the molecular formula C35H41N3O7 and a molecular weight of 615.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate
PubChem CID23636339
Molecular FormulaC35H41N3O7
Molecular Weight615.73 g/mol
Exact Mass615.29
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](C)N(C(=O)[C@H](C)NC(=O)OC1c2ccccc2-c2ccccc21)[C@@H](CO)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H41N3O7/c1-21(37-34(43)44-30-27-18-12-10-16-25(27)26-17-11-13-19-28(26)30)32(41)38(29(20-39)24-14-8-7-9-15-24)23(3)31(40)36-22(2)33(42)45-35(4,5)6/h7-19,21-23,29-30,39H,20H2,1-6H3,(H,36,40)(H,37,43)/t21-,22-,23-,29-/m0/s1
InChIKeyDBWJHAKYZBWNDF-VCTIXIOLSA-N
XLogP4.67
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate
CID 177443507
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 102531343
(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid
CID 163856742
9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate
CID 171812068
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011095
tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate
CID 175893228
tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 22849520
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18013102
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate
CID 118536459
tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009672

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate (CID 23636339) is tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](C)N(C(=O)[C@H](C)NC(=O)OC1c2ccccc2-c2ccccc21)[C@@H](CO)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate?
The InChIKey is DBWJHAKYZBWNDF-VCTIXIOLSA-N. The full InChI is InChI=1S/C35H41N3O7/c1-21(37-34(43)44-30-27-18-12-10-16-25(27)26-17-11-13-19-28(26)30)32(41)38(29(20-39)24-14-8-7-9-15-24)23(3)31(40)36-22(2)33(42)45-35(4,5)6/h7-19,21-23,29-30,39H,20H2,1-6H3,(H,36,40)(H,37,43)/t21-,22-,23-,29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate has a molecular weight of 615.73 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 23636339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).