2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid

C22H24N4O8S — CID 158990364

IUPAC2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid
SMILESC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1
InChIInChI=1S/C22H24N4O8S/c1-14(23-22(30)34-13-15-8-4-2-5-9-15)19(27)25-18(16-10-6-3-7-11-16)20(28)24-17-12-26(21(17)29)35(31,32)33/h2-11,14,17-18H,12-13H2,1H3,(H,23,30)(H,24,28)(H,25,27)(H,31,32,33)/t14-,17?,18-/m1/s1
InChIKeyUMOZJFQPRHKVCH-FHKHCFAMSA-N
MW504.52 g/mol
LogP0.29
Rot. Bonds9

About 2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid

2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid (PubChem CID 158990364) has the molecular formula C22H24N4O8S and a molecular weight of 504.52 g/mol. Its IUPAC name is 2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid.

Molecular Properties

Compound Name2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid
PubChem CID158990364
Molecular FormulaC22H24N4O8S
Molecular Weight504.52 g/mol
Exact Mass504.13
IUPAC Name2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid
SMILESC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1
InChIInChI=1S/C22H24N4O8S/c1-14(23-22(30)34-13-15-8-4-2-5-9-15)19(27)25-18(16-10-6-3-7-11-16)20(28)24-17-12-26(21(17)29)35(31,32)33/h2-11,14,17-18H,12-13H2,1H3,(H,23,30)(H,24,28)(H,25,27)(H,31,32,33)/t14-,17?,18-/m1/s1
InChIKeyUMOZJFQPRHKVCH-FHKHCFAMSA-N
XLogP0.29
TPSA171.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid with MolForge

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Related Compounds

pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate
CID 70390654
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 173435022
potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70417909
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 54143380
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 158650599
benzyl N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamate
CID 18106493

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid?
The IUPAC name of 2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid (CID 158990364) is 2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid.
What is the SMILES notation for 2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid?
The canonical SMILES for 2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid is C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1.
What is the InChIKey of 2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid?
The InChIKey is UMOZJFQPRHKVCH-FHKHCFAMSA-N. The full InChI is InChI=1S/C22H24N4O8S/c1-14(23-22(30)34-13-15-8-4-2-5-9-15)19(27)25-18(16-10-6-3-7-11-16)20(28)24-17-12-26(21(17)29)35(31,32)33/h2-11,14,17-18H,12-13H2,1H3,(H,23,30)(H,24,28)(H,25,27)(H,31,32,33)/t14-,17?,18-/m1/s1.
What are the key properties of 2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid?
2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid has a molecular weight of 504.52 g/mol, XLogP of 0.29, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid is sourced from PubChem (CID 158990364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).