(2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid

C13H22N4O3 — CID 7530166

IUPAC(2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCCn1ccnc1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-10(2)8-11(12(18)19)16-13(20)15-4-3-6-17-7-5-14-9-17/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,18,19)(H2,15,16,20)/t11-/m0/s1
InChIKeyGPJKKMNSKFDLDN-NSHDSACASA-N
MW282.34 g/mol
LogP1.07
Rot. Bonds8

About (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid

(2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid (PubChem CID 7530166) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid
PubChem CID7530166
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name(2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCCn1ccnc1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-10(2)8-11(12(18)19)16-13(20)15-4-3-6-17-7-5-14-9-17/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,18,19)(H2,15,16,20)/t11-/m0/s1
InChIKeyGPJKKMNSKFDLDN-NSHDSACASA-N
XLogP1.07
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-imidazol-1-ylethylcarbamoylamino)-4-methoxybutanoic acid
CID 62480791
(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid
CID 114007106
(2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid
CID 113413075
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
CID 79800984
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
CID 62273310
4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
CID 115326694
N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79201805
N-(5-imidazol-1-ylpentyl)-3-methylbutanamide
CID 110442138
2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid (CID 7530166) is (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)NCCCn1ccnc1)C(=O)O.
What is the InChIKey of (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid?
The InChIKey is GPJKKMNSKFDLDN-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O3/c1-10(2)8-11(12(18)19)16-13(20)15-4-3-6-17-7-5-14-9-17/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,18,19)(H2,15,16,20)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid?
(2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 7530166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).