[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid

C24H31N3O6 — CID 69203656

IUPAC[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
SMILESC[C@@H](NC(=O)C(O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)O)c1ccccc1
InChIInChI=1S/C24H31N3O6/c1-17(19-12-6-3-7-13-19)26-22(29)21(28)20(27-23(30)31)14-8-9-15-25-24(32)33-16-18-10-4-2-5-11-18/h2-7,10-13,17,20-21,27-28H,8-9,14-16H2,1H3,(H,25,32)(H,26,29)(H,30,31)/t17-,20+,21?/m1/s1
InChIKeyRGEULQABMHUEIH-HXOQZHHGSA-N
MW457.53 g/mol
LogP2.96
Rot. Bonds12

About [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid

[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid (PubChem CID 69203656) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
PubChem CID69203656
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Name[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
SMILESC[C@@H](NC(=O)C(O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)O)c1ccccc1
InChIInChI=1S/C24H31N3O6/c1-17(19-12-6-3-7-13-19)26-22(29)21(28)20(27-23(30)31)14-8-9-15-25-24(32)33-16-18-10-4-2-5-11-18/h2-7,10-13,17,20-21,27-28H,8-9,14-16H2,1H3,(H,25,32)(H,26,29)(H,30,31)/t17-,20+,21?/m1/s1
InChIKeyRGEULQABMHUEIH-HXOQZHHGSA-N
XLogP2.96
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
CID 69202969
tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
CID 69237119
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023
ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
CID 158070429
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
3-hydroxy-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 15916886
(2S)-6-amino-2-[[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25160975
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid?
The IUPAC name of [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid (CID 69203656) is [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid?
The canonical SMILES for [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid is C[C@@H](NC(=O)C(O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)O)c1ccccc1.
What is the InChIKey of [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid?
The InChIKey is RGEULQABMHUEIH-HXOQZHHGSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-17(19-12-6-3-7-13-19)26-22(29)21(28)20(27-23(30)31)14-8-9-15-25-24(32)33-16-18-10-4-2-5-11-18/h2-7,10-13,17,20-21,27-28H,8-9,14-16H2,1H3,(H,25,32)(H,26,29)(H,30,31)/t17-,20+,21?/m1/s1.
What are the key properties of [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid?
[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid has a molecular weight of 457.53 g/mol, XLogP of 2.96, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid is sourced from PubChem (CID 69203656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).