(3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate

C20H20Cl2NO3- — CID 7305724

IUPAC(3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate
SMILESCC(C)(C)c1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO3/c1-20(2,3)13-6-4-12(5-7-13)17(11-18(24)25)23-19(26)15-9-8-14(21)10-16(15)22/h4-10,17H,11H2,1-3H3,(H,23,26)(H,24,25)/p-1/t17-/m0/s1
InChIKeyCRCTWPVBMDBCCL-KRWDZBQOSA-M
MW393.29 g/mol
LogP3.90
Rot. Bonds5

About (3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate

(3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate (PubChem CID 7305724) has the molecular formula C20H20Cl2NO3- and a molecular weight of 393.29 g/mol. Its IUPAC name is (3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate
PubChem CID7305724
Molecular FormulaC20H20Cl2NO3-
Molecular Weight393.29 g/mol
Exact Mass392.08
IUPAC Name(3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate
SMILESCC(C)(C)c1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO3/c1-20(2,3)13-6-4-12(5-7-13)17(11-18(24)25)23-19(26)15-9-8-14(21)10-16(15)22/h4-10,17H,11H2,1-3H3,(H,23,26)(H,24,25)/p-1/t17-/m0/s1
InChIKeyCRCTWPVBMDBCCL-KRWDZBQOSA-M
XLogP3.90
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7291163
(3S)-3-(4-tert-butylphenyl)-3-[(3,4-dichlorobenzoyl)amino]propanoate
CID 7310435
(3S)-3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 7300065
(3R)-3-(4-tert-butylphenyl)-3-[(2,4-dimethoxybenzoyl)amino]propanoate
CID 7343428
(3R)-3-(4-chlorophenyl)-3-[(4-methylbenzoyl)amino]propanoate
CID 7310731
3-(4-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 3685562
(3S)-3-(4-chlorophenyl)-3-[(2,6-dichlorobenzoyl)amino]propanoate
CID 7310460
(3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044686
(3S)-3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoate
CID 6937101
(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044725
(3R)-3-(4-tert-butylphenyl)-3-(furan-2-carbonylamino)propanoate
CID 6926226
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 5058619

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate?
The IUPAC name of (3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate (CID 7305724) is (3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate.
What is the SMILES notation for (3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate?
The canonical SMILES for (3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate is CC(C)(C)c1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate?
The InChIKey is CRCTWPVBMDBCCL-KRWDZBQOSA-M. The full InChI is InChI=1S/C20H21Cl2NO3/c1-20(2,3)13-6-4-12(5-7-13)17(11-18(24)25)23-19(26)15-9-8-14(21)10-16(15)22/h4-10,17H,11H2,1-3H3,(H,23,26)(H,24,25)/p-1/t17-/m0/s1.
What are the key properties of (3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate?
(3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate has a molecular weight of 393.29 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-tert-butylphenyl)-3-[(2,4-dichlorobenzoyl)amino]propanoate is sourced from PubChem (CID 7305724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).