(2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid

C13H18N2O4 — CID 10858403

IUPAC(2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccncc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-9(2)7-11(12(16)17)15-13(18)19-8-10-3-5-14-6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyBIXZZSTYTJMJKS-NSHDSACASA-N
MW266.30 g/mol
LogP1.81
Rot. Bonds6

About (2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid

(2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid (PubChem CID 10858403) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid
PubChem CID10858403
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccncc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-9(2)7-11(12(16)17)15-13(18)19-8-10-3-5-14-6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyBIXZZSTYTJMJKS-NSHDSACASA-N
XLogP1.81
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

pyridin-4-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
CID 70009903
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid
CID 101146747
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10479751
(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoyl]amino]pentanoic acid
CID 71545293
4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid
CID 78106116
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid (CID 10858403) is (2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid is CC(C)C[C@H](NC(=O)OCc1ccncc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid?
The InChIKey is BIXZZSTYTJMJKS-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(2)7-11(12(16)17)15-13(18)19-8-10-3-5-14-6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid?
(2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 10858403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).