(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid

C16H24N2O3 — CID 120614154

IUPAC(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cccc(CN(C)C)c1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-5-9-14(16(20)21)17-15(19)13-8-6-7-12(10-13)11-18(2)3/h6-8,10,14H,4-5,9,11H2,1-3H3,(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyZLUWHICREOBNIU-AWEZNQCLSA-N
MW292.38 g/mol
LogP2.12
Rot. Bonds8

About (2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid

(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid (PubChem CID 120614154) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid
PubChem CID120614154
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cccc(CN(C)C)c1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-5-9-14(16(20)21)17-15(19)13-8-6-7-12(10-13)11-18(2)3/h6-8,10,14H,4-5,9,11H2,1-3H3,(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyZLUWHICREOBNIU-AWEZNQCLSA-N
XLogP2.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid
CID 107144300
(2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120614981
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
(2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid
CID 120614324
(2S)-2-[(4-benzamidobenzoyl)amino]hexanoic acid
CID 120614965
2-[3-[(dimethylamino)methyl]anilino]butanoic acid
CID 113292403
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
2-[[3-(dimethylamino)benzoyl]amino]-4-hydroxybutanoic acid
CID 61244556
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid (CID 120614154) is (2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1cccc(CN(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid?
The InChIKey is ZLUWHICREOBNIU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-5-9-14(16(20)21)17-15(19)13-8-6-7-12(10-13)11-18(2)3/h6-8,10,14H,4-5,9,11H2,1-3H3,(H,17,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid?
(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 120614154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).