3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid

C18H24N2O4 — CID 119219157

IUPAC3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)CCCNC(=O)C1CC1)c1ccccc1
InChIInChI=1S/C18H24N2O4/c1-12(18(23)24)16(13-6-3-2-4-7-13)20-15(21)8-5-11-19-17(22)14-9-10-14/h2-4,6-7,12,14,16H,5,8-11H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyFTZHXOJKUHMFEI-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.87
Rot. Bonds9

About 3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid

3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119219157) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid
PubChem CID119219157
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)CCCNC(=O)C1CC1)c1ccccc1
InChIInChI=1S/C18H24N2O4/c1-12(18(23)24)16(13-6-3-2-4-7-13)20-15(21)8-5-11-19-17(22)14-9-10-14/h2-4,6-7,12,14,16H,5,8-11H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyFTZHXOJKUHMFEI-UHFFFAOYSA-N
XLogP1.87
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.87
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

methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate
CID 60613351
N-[4-[[(R)-[(1R,2R)-2-methylcyclopropyl]-phenylmethyl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 99846342
N-[4-[[(S)-[(1R,2R)-2-methylcyclopropyl]-phenylmethyl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 97214050
3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 119219119
N-[4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 55677698
(2R)-2-[4-(cyclopropanecarbonylamino)butanoylamino]propanoic acid
CID 119244617
3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 120522194
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219112
1-N-pentyl-4-N-(1-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109148218
2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid
CID 119218621
2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid
CID 119224160
(2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 99851553

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid (CID 119219157) is 3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid is CC(C(=O)O)C(NC(=O)CCCNC(=O)C1CC1)c1ccccc1.
What is the InChIKey of 3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is FTZHXOJKUHMFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12(18(23)24)16(13-6-3-2-4-7-13)20-15(21)8-5-11-19-17(22)14-9-10-14/h2-4,6-7,12,14,16H,5,8-11H2,1H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid?
3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 332.40 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119219157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).