(2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid

C17H25N3O4 — CID 50977803

IUPAC(2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid
SMILESCc1cccc(NC(=O)CC(=O)N[C@@H](CCCCN)C(=O)O)c1C
InChIInChI=1S/C17H25N3O4/c1-11-6-5-8-13(12(11)2)19-15(21)10-16(22)20-14(17(23)24)7-3-4-9-18/h5-6,8,14H,3-4,7,9-10,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1
InChIKeyHGUYOOBLICSMJE-AWEZNQCLSA-N
MW335.40 g/mol
LogP1.33
Rot. Bonds9

About (2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid (PubChem CID 50977803) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid
PubChem CID50977803
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid
SMILESCc1cccc(NC(=O)CC(=O)N[C@@H](CCCCN)C(=O)O)c1C
InChIInChI=1S/C17H25N3O4/c1-11-6-5-8-13(12(11)2)19-15(21)10-16(22)20-14(17(23)24)7-3-4-9-18/h5-6,8,14H,3-4,7,9-10,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1
InChIKeyHGUYOOBLICSMJE-AWEZNQCLSA-N
XLogP1.33
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid with MolForge

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Related Compounds

2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81086394
[(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid
CID 91260086
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
CID 166492381
methyl 3-(2,3-dimethylanilino)-3-oxopropanoate
CID 14278404
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307321
(2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid
CID 139990554
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
6-amino-2-[(2-naphthalen-1-ylacetyl)amino]hexanoic acid
CID 154945512
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid (CID 50977803) is (2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid is Cc1cccc(NC(=O)CC(=O)N[C@@H](CCCCN)C(=O)O)c1C.
What is the InChIKey of (2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid?
The InChIKey is HGUYOOBLICSMJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11-6-5-8-13(12(11)2)19-15(21)10-16(22)20-14(17(23)24)7-3-4-9-18/h5-6,8,14H,3-4,7,9-10,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid has a molecular weight of 335.40 g/mol, XLogP of 1.33, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid is sourced from PubChem (CID 50977803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).