(2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid

C18H22N2O8S — CID 88770479

IUPAC(2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid
SMILESCC(O)[C@H](NCc1ccc([N+](=O)[O-])cc1)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14N2O5.C7H8O3S/c1-7(14)10(11(15)16)12-6-8-2-4-9(5-3-8)13(17)18;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,7,10,12,14H,6H2,1H3,(H,15,16);2-5H,1H3,(H,8,9,10)/t7?,10-;/m0./s1
InChIKeyMNCNVLPCKSCRPN-QPQWKYTISA-N
MW426.45 g/mol
LogP1.76
Rot. Bonds7

About (2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid

(2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid (PubChem CID 88770479) has the molecular formula C18H22N2O8S and a molecular weight of 426.45 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid
PubChem CID88770479
Molecular FormulaC18H22N2O8S
Molecular Weight426.45 g/mol
Exact Mass426.11
IUPAC Name(2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid
SMILESCC(O)[C@H](NCc1ccc([N+](=O)[O-])cc1)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14N2O5.C7H8O3S/c1-7(14)10(11(15)16)12-6-8-2-4-9(5-3-8)13(17)18;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,7,10,12,14H,6H2,1H3,(H,15,16);2-5H,1H3,(H,8,9,10)/t7?,10-;/m0./s1
InChIKeyMNCNVLPCKSCRPN-QPQWKYTISA-N
XLogP1.76
TPSA167.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic 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

(2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate
CID 158841372
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
4-nitrobenzenesulfonic acid
CID 160847002
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
benzenesulfonic acid;2-(4-nitrophenyl)acetic acid
CID 174453444
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 167887981
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
2-[(4-nitrophenyl)methylamino]-N-pentan-3-ylpropanamide
CID 60875982

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid (CID 88770479) is (2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid is CC(O)[C@H](NCc1ccc([N+](=O)[O-])cc1)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid?
The InChIKey is MNCNVLPCKSCRPN-QPQWKYTISA-N. The full InChI is InChI=1S/C11H14N2O5.C7H8O3S/c1-7(14)10(11(15)16)12-6-8-2-4-9(5-3-8)13(17)18;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,7,10,12,14H,6H2,1H3,(H,15,16);2-5H,1H3,(H,8,9,10)/t7?,10-;/m0./s1.
What are the key properties of (2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid?
(2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid has a molecular weight of 426.45 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88770479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).