(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid

C27H21Cl2NO3 — CID 10140527

IUPAC(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc2ccccc2c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H21Cl2NO3/c28-22-12-13-23(24(29)16-22)26(31)30(25(27(32)33)15-18-6-2-1-3-7-18)17-19-10-11-20-8-4-5-9-21(20)14-19/h1-14,16,25H,15,17H2,(H,32,33)/t25-/m0/s1
InChIKeyFNRSKIFXLVBIRH-VWLOTQADSA-N
MW478.38 g/mol
LogP6.48
Rot. Bonds7

About (2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid

(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid (PubChem CID 10140527) has the molecular formula C27H21Cl2NO3 and a molecular weight of 478.38 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid
PubChem CID10140527
Molecular FormulaC27H21Cl2NO3
Molecular Weight478.38 g/mol
Exact Mass477.09
IUPAC Name(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc2ccccc2c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H21Cl2NO3/c28-22-12-13-23(24(29)16-22)26(31)30(25(27(32)33)15-18-6-2-1-3-7-18)17-19-10-11-20-8-4-5-9-21(20)14-19/h1-14,16,25H,15,17H2,(H,32,33)/t25-/m0/s1
InChIKeyFNRSKIFXLVBIRH-VWLOTQADSA-N
XLogP6.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 504677
3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid
CID 22490115
2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
CID 20779281
2-[[5-(1-benzofuran-2-yl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490155
tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 20779317
(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 142192624
2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490239
(2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10187549
2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 22490144
(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10186266
1-(2,4-dichlorophenyl)-2-naphthalen-2-ylethanone
CID 63528200
tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate
CID 20779311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid (CID 10140527) is (2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc2ccccc2c1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid?
The InChIKey is FNRSKIFXLVBIRH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H21Cl2NO3/c28-22-12-13-23(24(29)16-22)26(31)30(25(27(32)33)15-18-6-2-1-3-7-18)17-19-10-11-20-8-4-5-9-21(20)14-19/h1-14,16,25H,15,17H2,(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid has a molecular weight of 478.38 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10140527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).