1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid

C22H27N3O8S — CID 156623877

IUPAC1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid
SMILESC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC(O)(CCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C22H27N3O8S/c1-16(24-19(26)14-23-21(28)33-15-18-10-6-3-7-11-18)20(27)25-22(29,34(30,31)32)13-12-17-8-4-2-5-9-17/h2-11,16,29H,12-15H2,1H3,(H,23,28)(H,24,26)(H,25,27)(H,30,31,32)/t16-,22?/m0/s1
InChIKeyKVVZLWKEELETHQ-CISYCMJJSA-N
MW493.54 g/mol
LogP0.70
Rot. Bonds11

About 1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid

1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid (PubChem CID 156623877) has the molecular formula C22H27N3O8S and a molecular weight of 493.54 g/mol. Its IUPAC name is 1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid
PubChem CID156623877
Molecular FormulaC22H27N3O8S
Molecular Weight493.54 g/mol
Exact Mass493.15
IUPAC Name1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid
SMILESC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC(O)(CCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C22H27N3O8S/c1-16(24-19(26)14-23-21(28)33-15-18-10-6-3-7-11-18)20(27)25-22(29,34(30,31)32)13-12-17-8-4-2-5-9-17/h2-11,16,29H,12-15H2,1H3,(H,23,28)(H,24,26)(H,25,27)(H,30,31,32)/t16-,22?/m0/s1
InChIKeyKVVZLWKEELETHQ-CISYCMJJSA-N
XLogP0.70
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid with MolForge

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Related Compounds

benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014
[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino] 1-hydroxy-4-methylpentane-1-sulfonate
CID 90019329
1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid
CID 90019938
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 54047894
methyl (2R)-2-[[(2R)-2-methyl-4-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]propanoate
CID 10696198
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748
1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid
CID 71486927
2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735094
benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 12919697
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid (CID 156623877) is 1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid is C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC(O)(CCc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid?
The InChIKey is KVVZLWKEELETHQ-CISYCMJJSA-N. The full InChI is InChI=1S/C22H27N3O8S/c1-16(24-19(26)14-23-21(28)33-15-18-10-6-3-7-11-18)20(27)25-22(29,34(30,31)32)13-12-17-8-4-2-5-9-17/h2-11,16,29H,12-15H2,1H3,(H,23,28)(H,24,26)(H,25,27)(H,30,31,32)/t16-,22?/m0/s1.
What are the key properties of 1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid?
1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid has a molecular weight of 493.54 g/mol, XLogP of 0.70, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 156623877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).