(2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid

C24H28Cl2N2O6 — CID 157244391

IUPAC(2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid
SMILESCOc1ccc(CCC(=O)NN(C(=O)c2cc(Cl)ccc2Cl)[C@@H](CC(C)C)C(=O)O)c(OC)c1
InChIInChI=1S/C24H28Cl2N2O6/c1-14(2)11-20(24(31)32)28(23(30)18-12-16(25)7-9-19(18)26)27-22(29)10-6-15-5-8-17(33-3)13-21(15)34-4/h5,7-9,12-14,20H,6,10-11H2,1-4H3,(H,27,29)(H,31,32)/t20-/m0/s1
InChIKeyYRFRHQPNYLWZAI-FQEVSTJZSA-N
MW511.40 g/mol
LogP4.62
Rot. Bonds10

About (2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid

(2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid (PubChem CID 157244391) has the molecular formula C24H28Cl2N2O6 and a molecular weight of 511.40 g/mol. Its IUPAC name is (2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid
PubChem CID157244391
Molecular FormulaC24H28Cl2N2O6
Molecular Weight511.40 g/mol
Exact Mass510.13
IUPAC Name(2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid
SMILESCOc1ccc(CCC(=O)NN(C(=O)c2cc(Cl)ccc2Cl)[C@@H](CC(C)C)C(=O)O)c(OC)c1
InChIInChI=1S/C24H28Cl2N2O6/c1-14(2)11-20(24(31)32)28(23(30)18-12-16(25)7-9-19(18)26)27-22(29)10-6-15-5-8-17(33-3)13-21(15)34-4/h5,7-9,12-14,20H,6,10-11H2,1-4H3,(H,27,29)(H,31,32)/t20-/m0/s1
InChIKeyYRFRHQPNYLWZAI-FQEVSTJZSA-N
XLogP4.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253559
N-acetyl-3-(2,4-dimethoxyphenyl)propanamide
CID 171779335
2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid
CID 20848139
2-(4-chlorophenoxy)-N-[2-(2,4-dimethoxyphenyl)ethyl]acetamide
CID 110601482
(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845
methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 57259362
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide
CID 94687467
(2R)-N-(2,5-dichlorophenyl)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]propanamide
CID 2689350
(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid
CID 10145077
3-(2,4-dichlorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 100609739
3-(4-chlorophenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 31948443
4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119182295

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid (CID 157244391) is (2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid is COc1ccc(CCC(=O)NN(C(=O)c2cc(Cl)ccc2Cl)[C@@H](CC(C)C)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid?
The InChIKey is YRFRHQPNYLWZAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28Cl2N2O6/c1-14(2)11-20(24(31)32)28(23(30)18-12-16(25)7-9-19(18)26)27-22(29)10-6-15-5-8-17(33-3)13-21(15)34-4/h5,7-9,12-14,20H,6,10-11H2,1-4H3,(H,27,29)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid?
(2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid has a molecular weight of 511.40 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid is sourced from PubChem (CID 157244391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).