(2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid

C12H17N3O4 — CID 107838621

IUPAC(2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
SMILESO=C(NCCc1ccncc1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H17N3O4/c16-10(11(17)18)4-8-15-12(19)14-7-3-9-1-5-13-6-2-9/h1-2,5-6,10,16H,3-4,7-8H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyBBURUCIZUAZGDB-JTQLQIEISA-N
MW267.28 g/mol
LogP-0.24
Rot. Bonds7

About (2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid

(2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid (PubChem CID 107838621) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
PubChem CID107838621
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
SMILESO=C(NCCc1ccncc1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H17N3O4/c16-10(11(17)18)4-8-15-12(19)14-7-3-9-1-5-13-6-2-9/h1-2,5-6,10,16H,3-4,7-8H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyBBURUCIZUAZGDB-JTQLQIEISA-N
XLogP-0.24
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-4-(pyridine-4-carbonylamino)butanoic acid
CID 107834157
(2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 78967885
(2R)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 54991048
2-methoxy-3-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 106109788
3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
CID 81069402
(2R)-2-hydroxy-N-(2-pyridin-4-ylethyl)propanamide
CID 99965178
2-(2-pyridin-4-ylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285271
5-amino-5-oxo-2-(2-pyridin-4-ylethylcarbamoylamino)pentanoic acid
CID 61204807
2-[2-(2-pyridin-4-ylethylcarbamoylamino)ethoxy]acetic acid
CID 79464389
2-hydroxy-4-[2-(3-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 107843133
2-pyridin-4-ylethylcarbamothioic S-acid
CID 115170339
4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid (CID 107838621) is (2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid is O=C(NCCc1ccncc1)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid?
The InChIKey is BBURUCIZUAZGDB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O4/c16-10(11(17)18)4-8-15-12(19)14-7-3-9-1-5-13-6-2-9/h1-2,5-6,10,16H,3-4,7-8H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid?
(2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107838621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).