[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid

C27H39N3O6 — CID 70052352

IUPAC[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
SMILESCN(CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C27H39N3O6/c1-27(2,3)36-26(35)29-22(16-20-13-9-6-10-14-20)24(32)18-30(4)17-23(31)21(28-25(33)34)15-19-11-7-5-8-12-19/h5-14,21-24,28,31-32H,15-18H2,1-4H3,(H,29,35)(H,33,34)/t21-,22?,23-,24?/m0/s1
InChIKeyRYUOKJHBYYKQRH-RVGROTJQSA-N
MW501.62 g/mol
LogP2.65
Rot. Bonds12

About [(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid

[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 70052352) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
PubChem CID70052352
Molecular FormulaC27H39N3O6
Molecular Weight501.62 g/mol
Exact Mass501.28
IUPAC Name[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
SMILESCN(CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C27H39N3O6/c1-27(2,3)36-26(35)29-22(16-20-13-9-6-10-14-20)24(32)18-30(4)17-23(31)21(28-25(33)34)15-19-11-7-5-8-12-19/h5-14,21-24,28,31-32H,15-18H2,1-4H3,(H,29,35)(H,33,34)/t21-,22?,23-,24?/m0/s1
InChIKeyRYUOKJHBYYKQRH-RVGROTJQSA-N
XLogP2.65
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl(prop-2-enyl)amino]-1-phenylbutan-2-yl]carbamate;ethane
CID 91162775
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid (CID 70052352) is [(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid is CN(CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is RYUOKJHBYYKQRH-RVGROTJQSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-27(2,3)36-26(35)29-22(16-20-13-9-6-10-14-20)24(32)18-30(4)17-23(31)21(28-25(33)34)15-19-11-7-5-8-12-19/h5-14,21-24,28,31-32H,15-18H2,1-4H3,(H,29,35)(H,33,34)/t21-,22?,23-,24?/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid?
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 501.62 g/mol, XLogP of 2.65, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 70052352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).