(2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid

C13H19N3O3 — CID 94913044

IUPAC(2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCc1ccc(C)nc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-3-4-11(12(17)18)16-13(19)15-8-10-6-5-9(2)14-7-10/h5-7,11H,3-4,8H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyIBEYFNJNLIDQQS-NSHDSACASA-N
MW265.31 g/mol
LogP1.44
Rot. Bonds6

About (2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid

(2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid (PubChem CID 94913044) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
PubChem CID94913044
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCc1ccc(C)nc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-3-4-11(12(17)18)16-13(19)15-8-10-6-5-9(2)14-7-10/h5-7,11H,3-4,8H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyIBEYFNJNLIDQQS-NSHDSACASA-N
XLogP1.44
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 107566922
(2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719043
1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 115583860
(2R)-3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 79010063
3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55139744
(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 30121245
2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]pentanoic acid
CID 106374706
2-(aminomethyl)-N-[(6-methyl-3-pyridinyl)methyl]pentanamide
CID 62997308
2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 113454090
3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid
CID 65226600
(2R)-2-(pyrimidin-4-ylmethylcarbamoylamino)pentanoic acid
CID 114111844
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid (CID 94913044) is (2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NCc1ccc(C)nc1)C(=O)O.
What is the InChIKey of (2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid?
The InChIKey is IBEYFNJNLIDQQS-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-4-11(12(17)18)16-13(19)15-8-10-6-5-9(2)14-7-10/h5-7,11H,3-4,8H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid?
(2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 94913044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).