(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid

C18H17Cl2NO3 — CID 53341193

IUPAC(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1Cl
InChIInChI=1S/C18H17Cl2NO3/c19-14-7-5-12(6-8-14)9-15(11-18(23)24)21-17(22)10-13-3-1-2-4-16(13)20/h1-8,15H,9-11H2,(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyNBNSUUWRCXJWJN-HNNXBMFYSA-N
MW366.24 g/mol
LogP3.74
Rot. Bonds7

About (3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid

(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid (PubChem CID 53341193) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is (3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
PubChem CID53341193
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Name(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1Cl
InChIInChI=1S/C18H17Cl2NO3/c19-14-7-5-12(6-8-14)9-15(11-18(23)24)21-17(22)10-13-3-1-2-4-16(13)20/h1-8,15H,9-11H2,(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyNBNSUUWRCXJWJN-HNNXBMFYSA-N
XLogP3.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 53341147
(3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67361324
(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid
CID 69226473
(3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 87370516
3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 43240713
4-(4-chlorophenyl)-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67362415
4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607602
4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 167728511
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545
(3S)-4-naphthalen-2-yl-3-[(2-phenylacetyl)amino]butanoic acid
CID 67360770
2-(2-chlorophenyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103920161
4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid?
The IUPAC name of (3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid (CID 53341193) is (3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid is O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1Cl.
What is the InChIKey of (3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid?
The InChIKey is NBNSUUWRCXJWJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c19-14-7-5-12(6-8-14)9-15(11-18(23)24)21-17(22)10-13-3-1-2-4-16(13)20/h1-8,15H,9-11H2,(H,21,22)(H,23,24)/t15-/m0/s1.
What are the key properties of (3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid?
(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid has a molecular weight of 366.24 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 53341193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).