(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid

C13H22N4O3 — CID 61198534

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid
SMILESCCCCCN(C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-3-4-5-6-17(2)13(20)16-11(12(18)19)7-10-8-14-9-15-10/h8-9,11H,3-7H2,1-2H3,(H,14,15)(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyKIWSQRGVBDTZIG-NSHDSACASA-N
MW282.34 g/mol
LogP1.24
Rot. Bonds8

About (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid (PubChem CID 61198534) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid
PubChem CID61198534
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid
SMILESCCCCCN(C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-3-4-5-6-17(2)13(20)16-11(12(18)19)7-10-8-14-9-15-10/h8-9,11H,3-7H2,1-2H3,(H,14,15)(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyKIWSQRGVBDTZIG-NSHDSACASA-N
XLogP1.24
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104869330
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61209566
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid
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2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
2-[[cyclopropyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61196004
(2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid (CID 61198534) is (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid is CCCCCN(C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid?
The InChIKey is KIWSQRGVBDTZIG-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-4-5-6-17(2)13(20)16-11(12(18)19)7-10-8-14-9-15-10/h8-9,11H,3-7H2,1-2H3,(H,14,15)(H,16,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 61198534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).