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

C21H25N3O8S — CID 71486927

IUPAC1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid
SMILESO=C(CNC(=O)OCc1ccccc1)NCC(=O)NC(Cc1ccccc1)C(O)S(=O)(=O)O
InChIInChI=1S/C21H25N3O8S/c25-18(12-23-21(28)32-14-16-9-5-2-6-10-16)22-13-19(26)24-17(20(27)33(29,30)31)11-15-7-3-1-4-8-15/h1-10,17,20,27H,11-14H2,(H,22,25)(H,23,28)(H,24,26)(H,29,30,31)
InChIKeyONUHXNCFBKJPGX-UHFFFAOYSA-N
MW479.51 g/mol
LogP-0.04
Rot. Bonds11

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

1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid (PubChem CID 71486927) has the molecular formula C21H25N3O8S and a molecular weight of 479.51 g/mol. Its IUPAC name is 1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid
PubChem CID71486927
Molecular FormulaC21H25N3O8S
Molecular Weight479.51 g/mol
Exact Mass479.14
IUPAC Name1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid
SMILESO=C(CNC(=O)OCc1ccccc1)NCC(=O)NC(Cc1ccccc1)C(O)S(=O)(=O)O
InChIInChI=1S/C21H25N3O8S/c25-18(12-23-21(28)32-14-16-9-5-2-6-10-16)22-13-19(26)24-17(20(27)33(29,30)31)11-15-7-3-1-4-8-15/h1-10,17,20,27H,11-14H2,(H,22,25)(H,23,28)(H,24,26)(H,29,30,31)
InChIKeyONUHXNCFBKJPGX-UHFFFAOYSA-N
XLogP-0.04
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 12919697
2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170314630
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
benzyl N-[2-[[2-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 95566021
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 98513238

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid?
The IUPAC name of 1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid (CID 71486927) is 1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid is O=C(CNC(=O)OCc1ccccc1)NCC(=O)NC(Cc1ccccc1)C(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid?
The InChIKey is ONUHXNCFBKJPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O8S/c25-18(12-23-21(28)32-14-16-9-5-2-6-10-16)22-13-19(26)24-17(20(27)33(29,30)31)11-15-7-3-1-4-8-15/h1-10,17,20,27H,11-14H2,(H,22,25)(H,23,28)(H,24,26)(H,29,30,31).
What are the key properties of 1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid?
1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid has a molecular weight of 479.51 g/mol, XLogP of -0.04, 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-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 71486927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).