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

C19H17ClF3NO3 — CID 53308747

IUPAC(3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C19H17ClF3NO3/c20-15-3-1-2-13(8-15)10-17(25)24-16(11-18(26)27)9-12-4-6-14(7-5-12)19(21,22)23/h1-8,16H,9-11H2,(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeyQOSIJVVNNGXEKE-INIZCTEOSA-N
MW399.80 g/mol
LogP4.10
Rot. Bonds7

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

(3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 53308747) has the molecular formula C19H17ClF3NO3 and a molecular weight of 399.80 g/mol. Its IUPAC name is (3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
PubChem CID53308747
Molecular FormulaC19H17ClF3NO3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC Name(3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C19H17ClF3NO3/c20-15-3-1-2-13(8-15)10-17(25)24-16(11-18(26)27)9-12-4-6-14(7-5-12)19(21,22)23/h1-8,16H,9-11H2,(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeyQOSIJVVNNGXEKE-INIZCTEOSA-N
XLogP4.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of (3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid (CID 53308747) is (3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid is O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of (3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is QOSIJVVNNGXEKE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClF3NO3/c20-15-3-1-2-13(8-15)10-17(25)24-16(11-18(26)27)9-12-4-6-14(7-5-12)19(21,22)23/h1-8,16H,9-11H2,(H,24,25)(H,26,27)/t16-/m0/s1.
What are the key properties of (3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid?
(3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 399.80 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 53308747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).