(2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid

C11H15N3O3 — CID 78967885

IUPAC(2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
SMILESC[C@H](NC(=O)NCCc1ccncc1)C(=O)O
InChIInChI=1S/C11H15N3O3/c1-8(10(15)16)14-11(17)13-7-4-9-2-5-12-6-3-9/h2-3,5-6,8H,4,7H2,1H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyXYRNJDIGXQQISX-QMMMGPOBSA-N
MW237.26 g/mol
LogP0.40
Rot. Bonds5

About (2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid

(2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid (PubChem CID 78967885) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
PubChem CID78967885
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name(2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
SMILESC[C@H](NC(=O)NCCc1ccncc1)C(=O)O
InChIInChI=1S/C11H15N3O3/c1-8(10(15)16)14-11(17)13-7-4-9-2-5-12-6-3-9/h2-3,5-6,8H,4,7H2,1H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyXYRNJDIGXQQISX-QMMMGPOBSA-N
XLogP0.40
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 54991048
3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
CID 81069402
(2S)-2-hydroxy-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
CID 107838621
(2R)-2-hydroxy-N-(2-pyridin-4-ylethyl)propanamide
CID 99965178
2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 80689022
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-chloro-N-(2-pyridin-4-ylethylcarbamoyl)propanamide
CID 54944221
2-fluoro-N-(2-pyridin-4-ylethyl)propanamide
CID 174360560
2-methoxy-3-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 106109788
(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
CID 11966085
2-[methyl(2-pyridin-4-ylethylcarbamoyl)amino]propanoic acid
CID 62639385

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid (CID 78967885) is (2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid is C[C@H](NC(=O)NCCc1ccncc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid?
The InChIKey is XYRNJDIGXQQISX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-8(10(15)16)14-11(17)13-7-4-9-2-5-12-6-3-9/h2-3,5-6,8H,4,7H2,1H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid?
(2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 78967885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).