(3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid

C16H15Cl2NO3S — CID 120531575

IUPAC(3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1)c1ccc(Cl)s1
InChIInChI=1S/C16H15Cl2NO3S/c1-9(13-6-7-14(18)23-13)16(22)19-12(8-15(20)21)10-2-4-11(17)5-3-10/h2-7,9,12H,8H2,1H3,(H,19,22)(H,20,21)/t9?,12-/m0/s1
InChIKeySSZKBMKUPXRJKB-ACGXKRRESA-N
MW372.27 g/mol
LogP4.49
Rot. Bonds6

About (3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid

(3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid (PubChem CID 120531575) has the molecular formula C16H15Cl2NO3S and a molecular weight of 372.27 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid
PubChem CID120531575
Molecular FormulaC16H15Cl2NO3S
Molecular Weight372.27 g/mol
Exact Mass371.01
IUPAC Name(3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1)c1ccc(Cl)s1
InChIInChI=1S/C16H15Cl2NO3S/c1-9(13-6-7-14(18)23-13)16(22)19-12(8-15(20)21)10-2-4-11(17)5-3-10/h2-7,9,12H,8H2,1H3,(H,19,22)(H,20,21)/t9?,12-/m0/s1
InChIKeySSZKBMKUPXRJKB-ACGXKRRESA-N
XLogP4.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 122483135
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
(3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid
CID 7045314
(3S)-3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 120606635
N-(3-aminopropyl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119405790
methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate
CID 97008635
N-(1-aminohexan-2-yl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119665756
(E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid
CID 120693743
2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid
CID 120535867
3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 58143312
2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid
CID 120518542
N-(2-amino-1-cyclopropylethyl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119613918

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid (CID 120531575) is (3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid is CC(C(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1)c1ccc(Cl)s1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid?
The InChIKey is SSZKBMKUPXRJKB-ACGXKRRESA-N. The full InChI is InChI=1S/C16H15Cl2NO3S/c1-9(13-6-7-14(18)23-13)16(22)19-12(8-15(20)21)10-2-4-11(17)5-3-10/h2-7,9,12H,8H2,1H3,(H,19,22)(H,20,21)/t9?,12-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid?
(3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid has a molecular weight of 372.27 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 120531575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).