(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid

C24H21Cl2NO4 — CID 54277081

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid
SMILESCC(O)c1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C24H21Cl2NO4/c1-14(28)18-12-15(10-11-17(18)16-6-3-2-4-7-16)13-21(24(30)31)27-23(29)22-19(25)8-5-9-20(22)26/h2-12,14,21,28H,13H2,1H3,(H,27,29)(H,30,31)/t14?,21-/m0/s1
InChIKeyRODPWMDEKJNEJL-YNNZGITBSA-N
MW458.34 g/mol
LogP5.14
Rot. Bonds7

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid (PubChem CID 54277081) has the molecular formula C24H21Cl2NO4 and a molecular weight of 458.34 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid
PubChem CID54277081
Molecular FormulaC24H21Cl2NO4
Molecular Weight458.34 g/mol
Exact Mass457.08
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid
SMILESCC(O)c1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C24H21Cl2NO4/c1-14(28)18-12-15(10-11-17(18)16-6-3-2-4-7-16)13-21(24(30)31)27-23(29)22-19(25)8-5-9-20(22)26/h2-12,14,21,28H,13H2,1H3,(H,27,29)(H,30,31)/t14?,21-/m0/s1
InChIKeyRODPWMDEKJNEJL-YNNZGITBSA-N
XLogP5.14
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid
CID 54148584
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)-3-(1-hydroxyethyl)phenyl]propanoic acid
CID 54296705
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;sulfane
CID 161039986
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid
CID 58915100
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
CID 70312966
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932
(2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid
CID 59916136
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10279543

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid (CID 54277081) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid is CC(O)c1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1ccccc1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid?
The InChIKey is RODPWMDEKJNEJL-YNNZGITBSA-N. The full InChI is InChI=1S/C24H21Cl2NO4/c1-14(28)18-12-15(10-11-17(18)16-6-3-2-4-7-16)13-21(24(30)31)27-23(29)22-19(25)8-5-9-20(22)26/h2-12,14,21,28H,13H2,1H3,(H,27,29)(H,30,31)/t14?,21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid has a molecular weight of 458.34 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid is sourced from PubChem (CID 54277081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).