(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

C30H38Cl2N5O10PS — CID 146356394

IUPAC(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
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCP(C)(=O)O)C(=O)O.Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1
InChIInChI=1S/C19H16Cl2N2O4S.C11H22N3O6P/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21;1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h4-10H,1-3H3;6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t;6-,7-,8-/m.0/s1
InChIKeyHHNQCGLLFDUWML-WYJRXOQLSA-N
MW762.61 g/mol
LogP3.04
Rot. Bonds13

About (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

(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 (PubChem CID 146356394) has the molecular formula C30H38Cl2N5O10PS and a molecular weight of 762.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146356394
Molecular FormulaC30H38Cl2N5O10PS
Molecular Weight762.61 g/mol
Exact Mass761.15
IUPAC Name(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
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCP(C)(=O)O)C(=O)O.Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1
InChIInChI=1S/C19H16Cl2N2O4S.C11H22N3O6P/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21;1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h4-10H,1-3H3;6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t;6-,7-,8-/m.0/s1
InChIKeyHHNQCGLLFDUWML-WYJRXOQLSA-N
XLogP3.04
TPSA237.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.61
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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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;[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCP(C)(=O)O)C(=O)O.Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1.
What is the InChIKey of (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?
The InChIKey is HHNQCGLLFDUWML-WYJRXOQLSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4S.C11H22N3O6P/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21;1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h4-10H,1-3H3;6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t;6-,7-,8-/m.0/s1.
What are the key properties of (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?
(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 has a molecular weight of 762.61 g/mol, XLogP of 3.04, 13 rotatable bonds, 5 hydrogen bond donors, and 11 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;[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146356394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).