(2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid

C13H19N3O4 — CID 107840515

IUPAC(2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid
SMILESCCN(Cc1cccc(C)n1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-3-16(8-10-6-4-5-9(2)15-10)13(20)14-7-11(17)12(18)19/h4-6,11,17H,3,7-8H2,1-2H3,(H,14,20)(H,18,19)/t11-/m0/s1
InChIKeyCLAFHQPPHXHHRC-NSHDSACASA-N
MW281.31 g/mol
LogP0.37
Rot. Bonds6

About (2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid (PubChem CID 107840515) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid
PubChem CID107840515
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid
SMILESCCN(Cc1cccc(C)n1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-3-16(8-10-6-4-5-9(2)15-10)13(20)14-7-11(17)12(18)19/h4-6,11,17H,3,7-8H2,1-2H3,(H,14,20)(H,18,19)/t11-/m0/s1
InChIKeyCLAFHQPPHXHHRC-NSHDSACASA-N
XLogP0.37
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-methoxypropanoic acid
CID 106110338
1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 115686651
1-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]cyclobutane-1-carboxylic acid
CID 81155694
6-bromo-N-ethyl-N-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide
CID 103890041
(2R)-2-amino-N-ethyl-N-[(6-methyl-2-pyridinyl)methyl]pentanamide
CID 113267614
1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea
CID 113254044
3-amino-N-ethyl-2-methoxy-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 114145142
N-ethyl-2-fluoro-6-hydroxy-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 104918138
1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea
CID 119073642
3-bromo-N-ethyl-N-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide
CID 107519162
2-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]-2-methylpropanoic acid
CID 79261729
1-benzyl-3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]urea
CID 119070210

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid (CID 107840515) is (2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid is CCN(Cc1cccc(C)n1)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is CLAFHQPPHXHHRC-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-16(8-10-6-4-5-9(2)15-10)13(20)14-7-11(17)12(18)19/h4-6,11,17H,3,7-8H2,1-2H3,(H,14,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107840515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).