(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid

C14H24N4O3 — CID 63844265

IUPAC(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(CC)C(C)NC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H24N4O3/c1-4-10(5-2)9(3)17-14(21)18-12(13(19)20)6-11-7-15-8-16-11/h7-10,12H,4-6H2,1-3H3,(H,15,16)(H,19,20)(H2,17,18,21)/t9?,12-/m0/s1
InChIKeyIDLXCLFPMGPRIQ-ACGXKRRESA-N
MW296.37 g/mol
LogP1.53
Rot. Bonds8

About (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 63844265) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID63844265
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(CC)C(C)NC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H24N4O3/c1-4-10(5-2)9(3)17-14(21)18-12(13(19)20)6-11-7-15-8-16-11/h7-10,12H,4-6H2,1-3H3,(H,15,16)(H,19,20)(H2,17,18,21)/t9?,12-/m0/s1
InChIKeyIDLXCLFPMGPRIQ-ACGXKRRESA-N
XLogP1.53
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
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3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330520
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
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(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
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(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 106191443
2-(3-aminopentanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864243
(2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 63844265) is (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid is CCC(CC)C(C)NC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is IDLXCLFPMGPRIQ-ACGXKRRESA-N. The full InChI is InChI=1S/C14H24N4O3/c1-4-10(5-2)9(3)17-14(21)18-12(13(19)20)6-11-7-15-8-16-11/h7-10,12H,4-6H2,1-3H3,(H,15,16)(H,19,20)(H2,17,18,21)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 63844265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).