(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate

C19H32N5O10PS — CID 135378810

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)c1ccc(N)cc1.C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCP(C)(=O)O)C(=O)O
InChIInChI=1S/C11H22N3O6P.C8H10N2O4S/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20;1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20);2-5H,9H2,1H3,(H,10,11)/t6-,7-,8-;/m0./s1
InChIKeyWCGRYKAAXIMOLO-WQYNNSOESA-N
MW553.53 g/mol
LogP-0.99
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate (PubChem CID 135378810) has the molecular formula C19H32N5O10PS and a molecular weight of 553.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate
PubChem CID135378810
Molecular FormulaC19H32N5O10PS
Molecular Weight553.53 g/mol
Exact Mass553.16
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)c1ccc(N)cc1.C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCP(C)(=O)O)C(=O)O
InChIInChI=1S/C11H22N3O6P.C8H10N2O4S/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20;1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20);2-5H,9H2,1H3,(H,10,11)/t6-,7-,8-;/m0./s1
InChIKeyWCGRYKAAXIMOLO-WQYNNSOESA-N
XLogP-0.99
TPSA257.31 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 5-0.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate 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

2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid
CID 162820848
potassium methyl N-(4-aminophenyl)sulfonylcarbamate
CID 20981828
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate
CID 146356394
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid
CID 162874256
(2S)-2-amino-4-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 67154285
N-(4-aminophenyl)sulfonyl-2-methylbutanamide
CID 166288677
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
methyl N-(benzenesulfonyl)carbamate
CID 676519
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
sodium;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;hydride
CID 173033369
1-(4-aminophenyl)sulfonyl-3-propylurea
CID 71447062
3-aminobutyl(methyl)phosphinic acid;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 88602394

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate (CID 135378810) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate is COC(=O)NS(=O)(=O)c1ccc(N)cc1.C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCP(C)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate?
The InChIKey is WCGRYKAAXIMOLO-WQYNNSOESA-N. The full InChI is InChI=1S/C11H22N3O6P.C8H10N2O4S/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20;1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20);2-5H,9H2,1H3,(H,10,11)/t6-,7-,8-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate has a molecular weight of 553.53 g/mol, XLogP of -0.99, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid;methyl N-(4-aminophenyl)sulfonylcarbamate is sourced from PubChem (CID 135378810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).