(2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid

C12H16N2O6S — CID 150317196

IUPAC(2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O6S/c13-11(15)7-6-10(12(16)17)14(8-21(18,19)20)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15)(H,16,17)(H,18,19,20)/t10-/m0/s1
InChIKeyGMVXBHLJWPRYOM-JTQLQIEISA-N
MW316.33 g/mol
LogP0.06
Rot. Bonds8

About (2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid

(2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid (PubChem CID 150317196) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid
PubChem CID150317196
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name(2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O6S/c13-11(15)7-6-10(12(16)17)14(8-21(18,19)20)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15)(H,16,17)(H,18,19,20)/t10-/m0/s1
InChIKeyGMVXBHLJWPRYOM-JTQLQIEISA-N
XLogP0.06
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid
CID 25232805
(2S)-5-amino-2-(dibenzylamino)-5-oxopentanoic acid
CID 67573864
(2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid
CID 163323238
5-amino-2-(dichloroamino)-5-oxopentanoic acid
CID 21446182
4-amino-2-(N-methylanilino)-4-oxobutanoic acid
CID 175035454
2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid
CID 70086779
sodium (N-methylanilino)methanesulfonic acid
CID 54599299
(2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid
CID 172529241
(2S)-5-amino-2-[[[carboxy(phenylmethoxy)methyl]amino]-hydroxyamino]-5-oxopentanoic acid
CID 174960116
[[(2S)-5-amino-1,5-dioxo-1-phenoxypentan-2-yl]amino]methanesulfonic acid;palladium
CID 174496056
N',N'-diphenyldodecanediamide
CID 70400318
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid (CID 150317196) is (2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid is NC(=O)CC[C@@H](C(=O)O)N(CS(=O)(=O)O)c1ccccc1.
What is the InChIKey of (2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid?
The InChIKey is GMVXBHLJWPRYOM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O6S/c13-11(15)7-6-10(12(16)17)14(8-21(18,19)20)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15)(H,16,17)(H,18,19,20)/t10-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid?
(2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid has a molecular weight of 316.33 g/mol, XLogP of 0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid is sourced from PubChem (CID 150317196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).