2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid

C16H22N2O3 — CID 114917573

IUPAC2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid
SMILESO=C(CCNC1CC1)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c19-15(10-11-17-13-7-8-13)18-14(16(20)21)9-6-12-4-2-1-3-5-12/h1-5,13-14,17H,6-11H2,(H,18,19)(H,20,21)
InChIKeyRIPCBNSMUHXVMI-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.33
Rot. Bonds9

About 2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid

2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid (PubChem CID 114917573) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid
PubChem CID114917573
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid
SMILESO=C(CCNC1CC1)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c19-15(10-11-17-13-7-8-13)18-14(16(20)21)9-6-12-4-2-1-3-5-12/h1-5,13-14,17H,6-11H2,(H,18,19)(H,20,21)
InChIKeyRIPCBNSMUHXVMI-UHFFFAOYSA-N
XLogP1.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243
5-amino-2-[3-(cyclopropylamino)propanoylamino]-5-oxopentanoic acid
CID 61156701
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
4-phenyl-2-(piperidine-4-carbonylamino)butanoic acid
CID 114917637
(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid
CID 70089458
(2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid
CID 104983280
2-methyl-N-[4-(2-phenylethylamino)cycloheptyl]butanamide
CID 57262115
N-butan-2-yl-3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propanamide
CID 119165178
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid?
The IUPAC name of 2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid (CID 114917573) is 2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid is O=C(CCNC1CC1)NC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid?
The InChIKey is RIPCBNSMUHXVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(10-11-17-13-7-8-13)18-14(16(20)21)9-6-12-4-2-1-3-5-12/h1-5,13-14,17H,6-11H2,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid?
2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 114917573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).