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

C14H21N3O3 — CID 62306858

IUPAC(2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCc1cccc(C)n1)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-4-9(2)12(13(18)19)17-14(20)15-8-11-7-5-6-10(3)16-11/h5-7,9,12H,4,8H2,1-3H3,(H,18,19)(H2,15,17,20)/t9-,12-/m0/s1
InChIKeyVGUACQKJKFFWEH-CABZTGNLSA-N
MW279.34 g/mol
LogP1.69
Rot. Bonds6

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

(2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid (PubChem CID 62306858) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid
PubChem CID62306858
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCc1cccc(C)n1)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-4-9(2)12(13(18)19)17-14(20)15-8-11-7-5-6-10(3)16-11/h5-7,9,12H,4,8H2,1-3H3,(H,18,19)(H2,15,17,20)/t9-,12-/m0/s1
InChIKeyVGUACQKJKFFWEH-CABZTGNLSA-N
XLogP1.69
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid with MolForge

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Related Compounds

2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55057146
3-methyl-2-(pyridin-2-ylmethylcarbamoylamino)pentanoic acid
CID 3373459
(2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid
CID 62840347
2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]hexanoic acid
CID 62308244
(2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63304824
(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid
CID 62309110
(2R)-4-amino-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827478
(2S)-4-amino-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719224
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
2-methoxy-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 112686238
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(6-methyl-2-pyridinyl)methyl]urea
CID 99635583

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid (CID 62306858) is (2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)NCc1cccc(C)n1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid?
The InChIKey is VGUACQKJKFFWEH-CABZTGNLSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-9(2)12(13(18)19)17-14(20)15-8-11-7-5-6-10(3)16-11/h5-7,9,12H,4,8H2,1-3H3,(H,18,19)(H2,15,17,20)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 62306858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).