(3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid

C19H20ClNO3 — CID 7045314

IUPAC(3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid
SMILESCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-2-16(13-6-4-3-5-7-13)19(24)21-17(12-18(22)23)14-8-10-15(20)11-9-14/h3-11,16-17H,2,12H2,1H3,(H,21,24)(H,22,23)/t16-,17+/m1/s1
InChIKeyVCSLAJAFVDYRDD-SJORKVTESA-N
MW345.83 g/mol
LogP4.17
Rot. Bonds7

About (3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid

(3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid (PubChem CID 7045314) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid
PubChem CID7045314
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name(3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid
SMILESCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-2-16(13-6-4-3-5-7-13)19(24)21-17(12-18(22)23)14-8-10-15(20)11-9-14/h3-11,16-17H,2,12H2,1H3,(H,21,24)(H,22,23)/t16-,17+/m1/s1
InChIKeyVCSLAJAFVDYRDD-SJORKVTESA-N
XLogP4.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 120606635
3-(2-phenylbutanoylamino)butanoic acid
CID 43240651
2-amino-N-[1-(4-chlorophenyl)propyl]-2-phenylacetamide
CID 43704192
N-[1-(4-methoxyphenyl)propyl]-2-phenylbutanamide
CID 43027690
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 122483135
3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid
CID 120684395
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
N-[1-(4-chlorophenyl)propyl]-3-phenylbutanamide
CID 24613384
(3S)-3-amino-N-[(1S)-1-(4-chlorophenyl)propyl]-3-phenylpropanamide
CID 124684118
3-amino-2-phenyl-N-(1-phenylpropyl)propanamide
CID 62878381
3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid (CID 7045314) is (3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid is CC[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid?
The InChIKey is VCSLAJAFVDYRDD-SJORKVTESA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-2-16(13-6-4-3-5-7-13)19(24)21-17(12-18(22)23)14-8-10-15(20)11-9-14/h3-11,16-17H,2,12H2,1H3,(H,21,24)(H,22,23)/t16-,17+/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid?
(3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid has a molecular weight of 345.83 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 7045314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).