(2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid

C22H26FN3O7S — CID 122689727

IUPAC(2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(C)(C)S(=O)(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C22H26FN3O7S/c1-22(2,3)34(32,33)25-18(12-15-6-10-17(11-7-15)26(30)31)20(27)24-19(21(28)29)13-14-4-8-16(23)9-5-14/h4-11,18-19,25H,12-13H2,1-3H3,(H,24,27)(H,28,29)/t18-,19-/m0/s1
InChIKeyPRJPBTNMIZEVHE-OALUTQOASA-N
MW495.53 g/mol
LogP2.17
Rot. Bonds10

About (2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid

(2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 122689727) has the molecular formula C22H26FN3O7S and a molecular weight of 495.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID122689727
Molecular FormulaC22H26FN3O7S
Molecular Weight495.53 g/mol
Exact Mass495.15
IUPAC Name(2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(C)(C)S(=O)(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C22H26FN3O7S/c1-22(2,3)34(32,33)25-18(12-15-6-10-17(11-7-15)26(30)31)20(27)24-19(21(28)29)13-14-4-8-16(23)9-5-14/h4-11,18-19,25H,12-13H2,1-3H3,(H,24,27)(H,28,29)/t18-,19-/m0/s1
InChIKeyPRJPBTNMIZEVHE-OALUTQOASA-N
XLogP2.17
TPSA155.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic 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

3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
CID 134540571
(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 54228721
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
(2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 175805985
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275
2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 155171197
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 122689727) is (2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid is CC(C)(C)S(=O)(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is PRJPBTNMIZEVHE-OALUTQOASA-N. The full InChI is InChI=1S/C22H26FN3O7S/c1-22(2,3)34(32,33)25-18(12-15-6-10-17(11-7-15)26(30)31)20(27)24-19(21(28)29)13-14-4-8-16(23)9-5-14/h4-11,18-19,25H,12-13H2,1-3H3,(H,24,27)(H,28,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 495.53 g/mol, XLogP of 2.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 122689727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).