2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid

C9H13ClN4O3 — CID 68621436

IUPAC2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid
SMILESNCCC(=O)NC(Cc1cn(Cl)cn1)C(=O)O
InChIInChI=1S/C9H13ClN4O3/c10-14-4-6(12-5-14)3-7(9(16)17)13-8(15)1-2-11/h4-5,7H,1-3,11H2,(H,13,15)(H,16,17)
InChIKeyOKBPEVUKVRVUNO-UHFFFAOYSA-N
MW260.68 g/mol
LogP-0.65
Rot. Bonds6

About 2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid

2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid (PubChem CID 68621436) has the molecular formula C9H13ClN4O3 and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid
PubChem CID68621436
Molecular FormulaC9H13ClN4O3
Molecular Weight260.68 g/mol
Exact Mass260.07
IUPAC Name2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid
SMILESNCCC(=O)NC(Cc1cn(Cl)cn1)C(=O)O
InChIInChI=1S/C9H13ClN4O3/c10-14-4-6(12-5-14)3-7(9(16)17)13-8(15)1-2-11/h4-5,7H,1-3,11H2,(H,13,15)(H,16,17)
InChIKeyOKBPEVUKVRVUNO-UHFFFAOYSA-N
XLogP-0.65
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc
CID 177273605
3-[1-[(2-acetyloxyphenyl)methyl]imidazol-4-yl]-2-(3-aminopropanoylamino)propanoic acid
CID 68815720
(2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
CID 154090472
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
(2R)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoic acid
CID 98008916
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid
CID 90775486
CID 163514736
CID 163514736
2-(propanoylamino)-3-pyridin-2-ylpropanoic acid
CID 141086627
(2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
CID 69325258
(2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid
CID 44593772
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid?
The IUPAC name of 2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid (CID 68621436) is 2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid?
The canonical SMILES for 2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid is NCCC(=O)NC(Cc1cn(Cl)cn1)C(=O)O.
What is the InChIKey of 2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid?
The InChIKey is OKBPEVUKVRVUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O3/c10-14-4-6(12-5-14)3-7(9(16)17)13-8(15)1-2-11/h4-5,7H,1-3,11H2,(H,13,15)(H,16,17).
What are the key properties of 2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid?
2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid has a molecular weight of 260.68 g/mol, XLogP of -0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid is sourced from PubChem (CID 68621436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).