(2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid

C16H24N2O3 — CID 104902040

IUPAC(2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
SMILESCC(C)NCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-12(2)17-10-6-9-15(19)18-14(16(20)21)11-13-7-4-3-5-8-13/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyFLCHHQIGBHQLDY-CQSZACIVSA-N
MW292.38 g/mol
LogP1.58
Rot. Bonds9

About (2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid

(2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid (PubChem CID 104902040) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
PubChem CID104902040
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
SMILESCC(C)NCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-12(2)17-10-6-9-15(19)18-14(16(20)21)11-13-7-4-3-5-8-13/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyFLCHHQIGBHQLDY-CQSZACIVSA-N
XLogP1.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.58
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-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
N-(1-hydroxy-3-phenylpropan-2-yl)-4-(propan-2-ylamino)butanamide
CID 63261276
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
CID 160842704
CID 160842704
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
3-hydroxy-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61157375
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid (CID 104902040) is (2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid is CC(C)NCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid?
The InChIKey is FLCHHQIGBHQLDY-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)17-10-6-9-15(19)18-14(16(20)21)11-13-7-4-3-5-8-13/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid?
(2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid is sourced from PubChem (CID 104902040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).