(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid

C10H16N4O4 — CID 114007106

IUPAC(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid
SMILESO=C(NCCCn1ccnc1)NC[C@H](O)C(=O)O
InChIInChI=1S/C10H16N4O4/c15-8(9(16)17)6-13-10(18)12-2-1-4-14-5-3-11-7-14/h3,5,7-8,15H,1-2,4,6H2,(H,16,17)(H2,12,13,18)/t8-/m0/s1
InChIKeyOLFDDDZVIPZGOJ-QMMMGPOBSA-N
MW256.26 g/mol
LogP-0.98
Rot. Bonds7

About (2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid

(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid (PubChem CID 114007106) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid
PubChem CID114007106
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid
SMILESO=C(NCCCn1ccnc1)NC[C@H](O)C(=O)O
InChIInChI=1S/C10H16N4O4/c15-8(9(16)17)6-13-10(18)12-2-1-4-14-5-3-11-7-14/h3,5,7-8,15H,1-2,4,6H2,(H,16,17)(H2,12,13,18)/t8-/m0/s1
InChIKeyOLFDDDZVIPZGOJ-QMMMGPOBSA-N
XLogP-0.98
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)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

4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
2-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 65222765
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(3-imidazol-1-ylpropyl)urea
CID 110893650
2-hydroxy-3-(3-pyrazol-1-ylpropylcarbamoylamino)propanoic acid
CID 113413056
3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 81066388
2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623
(2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid
CID 7530166
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 95570492
3-imidazol-1-ylpropylurea
CID 22179621
6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid
CID 61461843
2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
CID 79800984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid (CID 114007106) is (2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid is O=C(NCCCn1ccnc1)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid?
The InChIKey is OLFDDDZVIPZGOJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O4/c15-8(9(16)17)6-13-10(18)12-2-1-4-14-5-3-11-7-14/h3,5,7-8,15H,1-2,4,6H2,(H,16,17)(H2,12,13,18)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid?
(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid has a molecular weight of 256.26 g/mol, XLogP of -0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid is sourced from PubChem (CID 114007106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).