(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid

C13H19N3O3 — CID 61194205

IUPAC(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCc1ccncc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-3-9(2)11(12(17)18)16-13(19)15-8-10-4-6-14-7-5-10/h4-7,9,11H,3,8H2,1-2H3,(H,17,18)(H2,15,16,19)/t9-,11-/m0/s1
InChIKeyVXPOYGQYJHCRLK-ONGXEEELSA-N
MW265.31 g/mol
LogP1.38
Rot. Bonds6

About (2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid

(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 61194205) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
PubChem CID61194205
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCc1ccncc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-3-9(2)11(12(17)18)16-13(19)15-8-10-4-6-14-7-5-10/h4-7,9,11H,3,8H2,1-2H3,(H,17,18)(H2,15,16,19)/t9-,11-/m0/s1
InChIKeyVXPOYGQYJHCRLK-ONGXEEELSA-N
XLogP1.38
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 ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
CID 4544659
(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 104941438
(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
CID 7177499
1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea
CID 68747960
3-methyl-2-(pyridin-2-ylmethylcarbamoylamino)pentanoic acid
CID 3373459
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
CID 61194954
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
(2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate
CID 7680728
(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 106900426
(2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 62306858
(2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 92943759

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid (CID 61194205) is (2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)NCc1ccncc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is VXPOYGQYJHCRLK-ONGXEEELSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-9(2)11(12(17)18)16-13(19)15-8-10-4-6-14-7-5-10/h4-7,9,11H,3,8H2,1-2H3,(H,17,18)(H2,15,16,19)/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.38, 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-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 61194205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).