(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid

C11H14N2O7S — CID 123936352

IUPAC(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(O)c(S(=O)(=O)O)c1)C(=O)O
InChIInChI=1S/C11H14N2O7S/c12-7(11(16)17)2-4-10(15)13-6-1-3-8(14)9(5-6)21(18,19)20/h1,3,5,7,14H,2,4,12H2,(H,13,15)(H,16,17)(H,18,19,20)/t7-/m0/s1
InChIKeyKIBJVMHSIHMLLP-ZETCQYMHSA-N
MW318.31 g/mol
LogP-0.23
Rot. Bonds6

About (2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid

(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid (PubChem CID 123936352) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is (2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
PubChem CID123936352
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(O)c(S(=O)(=O)O)c1)C(=O)O
InChIInChI=1S/C11H14N2O7S/c12-7(11(16)17)2-4-10(15)13-6-1-3-8(14)9(5-6)21(18,19)20/h1,3,5,7,14H,2,4,12H2,(H,13,15)(H,16,17)(H,18,19,20)/t7-/m0/s1
InChIKeyKIBJVMHSIHMLLP-ZETCQYMHSA-N
XLogP-0.23
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554
(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid
CID 131873945
2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid
CID 56967897
2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid
CID 54587968
(2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid
CID 45275790
(2S)-2-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 101158514
(2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid
CID 45275687
(2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid
CID 14457220
2,5-bis(3-bromopropanoylamino)benzenesulfonic acid
CID 20688338
2-amino-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentanoic acid
CID 4060966
3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid
CID 5233914
4-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]pentanamide;hydrochloride
CID 120558768

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid (CID 123936352) is (2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid is N[C@@H](CCC(=O)Nc1ccc(O)c(S(=O)(=O)O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid?
The InChIKey is KIBJVMHSIHMLLP-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N2O7S/c12-7(11(16)17)2-4-10(15)13-6-1-3-8(14)9(5-6)21(18,19)20/h1,3,5,7,14H,2,4,12H2,(H,13,15)(H,16,17)(H,18,19,20)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid?
(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid has a molecular weight of 318.31 g/mol, XLogP of -0.23, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid is sourced from PubChem (CID 123936352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).