(2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid

C12H17N3O4 — CID 107838620

IUPAC(2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid
SMILESCN(CCc1ccncc1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-15(7-4-9-2-5-13-6-3-9)12(19)14-8-10(16)11(17)18/h2-3,5-6,10,16H,4,7-8H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyXPVHTFJJBKLHNQ-JTQLQIEISA-N
MW267.28 g/mol
LogP-0.29
Rot. Bonds6

About (2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid

(2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid (PubChem CID 107838620) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid
PubChem CID107838620
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid
SMILESCN(CCc1ccncc1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-15(7-4-9-2-5-13-6-3-9)12(19)14-8-10(16)11(17)18/h2-3,5-6,10,16H,4,7-8H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyXPVHTFJJBKLHNQ-JTQLQIEISA-N
XLogP-0.29
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-3-[[methyl(2-phenylethyl)carbamoyl]amino]propanoic acid
CID 66166586
2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]acetic acid
CID 60914415
(2R)-3-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid
CID 80756722
4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid
CID 61227572
2-hydroxy-3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 66167993
1-[[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115446462
3-[2-(3-chlorophenyl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 108989264
3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66166113
N-methyl-2-(2-methylpropylamino)-N-(2-pyridin-4-ylethyl)acetamide
CID 108993197
1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108989235
N,2-dimethyl-3-(methylamino)-N-(2-pyridin-4-ylethyl)propanamide;dihydrochloride
CID 119958504
2-[2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
CID 61327143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid (CID 107838620) is (2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid is CN(CCc1ccncc1)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid?
The InChIKey is XPVHTFJJBKLHNQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O4/c1-15(7-4-9-2-5-13-6-3-9)12(19)14-8-10(16)11(17)18/h2-3,5-6,10,16H,4,7-8H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid?
(2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 107838620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).