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

C14H21N3O3 — CID 114957104

IUPAC4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
SMILESCc1ccncc1CNC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-9(2)6-12(13(18)19)17-14(20)16-8-11-7-15-5-4-10(11)3/h4-5,7,9,12H,6,8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyMVJTVCPZPCLMSR-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.69
Rot. Bonds6

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

4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid (PubChem CID 114957104) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
PubChem CID114957104
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
SMILESCc1ccncc1CNC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-9(2)6-12(13(18)19)17-14(20)16-8-11-7-15-5-4-10(11)3/h4-5,7,9,12H,6,8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyMVJTVCPZPCLMSR-UHFFFAOYSA-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

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Related Compounds

2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid
CID 114957107
(2R)-4-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 78976359
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]propanoic acid
CID 114701374
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 115991283
(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104941436
2-methyl-3-(methylamino)-N-[(4-methyl-3-pyridinyl)methyl]propanamide
CID 114955965
3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701387
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701398
1-[(4-methyl-3-pyridinyl)methyl]-3-propylurea
CID 114955224
3-[ethyl-[(4-methyl-3-pyridinyl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 114957124
4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
CID 61187819
(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 104941438

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid (CID 114957104) is 4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid is Cc1ccncc1CNC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid?
The InChIKey is MVJTVCPZPCLMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)6-12(13(18)19)17-14(20)16-8-11-7-15-5-4-10(11)3/h4-5,7,9,12H,6,8H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid?
4-methyl-2-[(4-methyl-3-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 4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 114957104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).