(3S)-3-phenyl-3-(propylamino)propanoic acid

C12H17NO2 — CID 66918405

IUPAC(3S)-3-phenyl-3-(propylamino)propanoic acid
SMILESCCCN[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-2-8-13-11(9-12(14)15)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyVUGWYVJMVDZCJZ-NSHDSACASA-N
MW207.27 g/mol
LogP2.20
Rot. Bonds6

About (3S)-3-phenyl-3-(propylamino)propanoic acid

(3S)-3-phenyl-3-(propylamino)propanoic acid (PubChem CID 66918405) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3S)-3-phenyl-3-(propylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-phenyl-3-(propylamino)propanoic acid
PubChem CID66918405
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3S)-3-phenyl-3-(propylamino)propanoic acid
SMILESCCCN[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-2-8-13-11(9-12(14)15)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyVUGWYVJMVDZCJZ-NSHDSACASA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-3-(propylamino)propanamide
CID 65235689
3-(2-aminoethylamino)-3-phenylpropanoic acid
CID 145335697
3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 65235458
(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
N-[(1S)-1,2-diphenylethyl]propan-1-amine
CID 36689865
(3S)-3-[[3-(4-ethoxyphenyl)-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 2259489
3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid
CID 65234358
N',N'-dimethyl-1-phenyl-N-propylethane-1,2-diamine
CID 43203951
3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid
CID 65234362
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid
CID 62835144
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-3-(propylamino)propanoic acid?
The IUPAC name of (3S)-3-phenyl-3-(propylamino)propanoic acid (CID 66918405) is (3S)-3-phenyl-3-(propylamino)propanoic acid.
What is the SMILES notation for (3S)-3-phenyl-3-(propylamino)propanoic acid?
The canonical SMILES for (3S)-3-phenyl-3-(propylamino)propanoic acid is CCCN[C@@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-phenyl-3-(propylamino)propanoic acid?
The InChIKey is VUGWYVJMVDZCJZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-8-13-11(9-12(14)15)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (3S)-3-phenyl-3-(propylamino)propanoic acid?
(3S)-3-phenyl-3-(propylamino)propanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-3-(propylamino)propanoic acid is sourced from PubChem (CID 66918405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).