2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid

C12H17N3O3 — CID 81410723

IUPAC2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid
SMILESCC(=O)NC(CN[C@@H](C)c1ccncc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(10-3-5-13-6-4-10)14-7-11(12(17)18)15-9(2)16/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)(H,17,18)/t8-,11?/m0/s1
InChIKeyDMDQQWHKVSMZFB-YMNIQAILSA-N
MW251.29 g/mol
LogP0.32
Rot. Bonds6

About 2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid

2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid (PubChem CID 81410723) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid
PubChem CID81410723
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid
SMILESCC(=O)NC(CN[C@@H](C)c1ccncc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(10-3-5-13-6-4-10)14-7-11(12(17)18)15-9(2)16/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)(H,17,18)/t8-,11?/m0/s1
InChIKeyDMDQQWHKVSMZFB-YMNIQAILSA-N
XLogP0.32
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid
CID 81359901
methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate
CID 81410031
3-hydroxy-4-[[(1R)-1-pyridin-4-ylethyl]amino]butanoic acid
CID 103258978
2-acetamido-3-[1-(3-chlorophenyl)ethylamino]propanoic acid
CID 64583466
2-acetamido-3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propanoic acid
CID 81372439
2-acetamido-3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propanoic acid
CID 81365356
2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid
CID 114286336
3,3,3-trifluoro-2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]propanoic acid
CID 103258965
2-acetamido-3-[[(1R)-1-(2-methylphenyl)ethyl]amino]propanoic acid
CID 81374965
2-acetamido-4-pyridin-4-ylbutanoic acid
CID 18975889
2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 81387678
2-(1-pyridin-4-ylethylamino)pentanoic acid
CID 65055511

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid?
The IUPAC name of 2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid (CID 81410723) is 2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid is CC(=O)NC(CN[C@@H](C)c1ccncc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid?
The InChIKey is DMDQQWHKVSMZFB-YMNIQAILSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(10-3-5-13-6-4-10)14-7-11(12(17)18)15-9(2)16/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)(H,17,18)/t8-,11?/m0/s1.
What are the key properties of 2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid?
2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid is sourced from PubChem (CID 81410723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).