(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid

C14H21N3O3 — CID 104941438

IUPAC(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCc1ccncc1C)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-4-9(2)12(13(18)19)17-14(20)16-8-11-5-6-15-7-10(11)3/h5-7,9,12H,4,8H2,1-3H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1
InChIKeyLJOIIWNYGTWNMD-ACGXKRRESA-N
MW279.34 g/mol
LogP1.69
Rot. Bonds6

About (2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid

(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid (PubChem CID 104941438) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
PubChem CID104941438
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCc1ccncc1C)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-4-9(2)12(13(18)19)17-14(20)16-8-11-5-6-15-7-10(11)3/h5-7,9,12H,4,8H2,1-3H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1
InChIKeyLJOIIWNYGTWNMD-ACGXKRRESA-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)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid with MolForge

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Related Compounds

3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701387
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701398
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
CID 4544659
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]propanoic acid
CID 114701374
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104941436
2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid
CID 114701433
(2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid
CID 62840347
(2S,3S)-2-[(3-chloropyridine-4-carbonyl)amino]-3-methylpentanoic acid
CID 66462208
3-methyl-2-(pyridin-2-ylmethylcarbamoylamino)pentanoic acid
CID 3373459
(2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 40614014

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid (CID 104941438) is (2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid is CCC(C)[C@H](NC(=O)NCc1ccncc1C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid?
The InChIKey is LJOIIWNYGTWNMD-ACGXKRRESA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-9(2)12(13(18)19)17-14(20)16-8-11-5-6-15-7-10(11)3/h5-7,9,12H,4,8H2,1-3H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid?
(2S)-3-methyl-2-[(3-methyl-4-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)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 104941438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).