(4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid

C15H26N2O4 — CID 57321866

IUPAC(4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid
SMILESC[C@H](NC(=O)CCC1CCCCC1)C(=O)C(CN)C(=O)O
InChIInChI=1S/C15H26N2O4/c1-10(14(19)12(9-16)15(20)21)17-13(18)8-7-11-5-3-2-4-6-11/h10-12H,2-9,16H2,1H3,(H,17,18)(H,20,21)/t10-,12?/m0/s1
InChIKeyXPIWMLFPWWACEY-NUHJPDEHSA-N
MW298.38 g/mol
LogP1.08
Rot. Bonds8

About (4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid

(4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid (PubChem CID 57321866) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is (4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid
PubChem CID57321866
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name(4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid
SMILESC[C@H](NC(=O)CCC1CCCCC1)C(=O)C(CN)C(=O)O
InChIInChI=1S/C15H26N2O4/c1-10(14(19)12(9-16)15(20)21)17-13(18)8-7-11-5-3-2-4-6-11/h10-12H,2-9,16H2,1H3,(H,17,18)(H,20,21)/t10-,12?/m0/s1
InChIKeyXPIWMLFPWWACEY-NUHJPDEHSA-N
XLogP1.08
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid?
The IUPAC name of (4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid (CID 57321866) is (4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid.
What is the SMILES notation for (4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid?
The canonical SMILES for (4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid is C[C@H](NC(=O)CCC1CCCCC1)C(=O)C(CN)C(=O)O.
What is the InChIKey of (4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid?
The InChIKey is XPIWMLFPWWACEY-NUHJPDEHSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-10(14(19)12(9-16)15(20)21)17-13(18)8-7-11-5-3-2-4-6-11/h10-12H,2-9,16H2,1H3,(H,17,18)(H,20,21)/t10-,12?/m0/s1.
What are the key properties of (4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid?
(4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(aminomethyl)-4-(3-cyclohexylpropanoylamino)-3-oxopentanoic acid is sourced from PubChem (CID 57321866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).