2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid

C24H24ClN2O7P — CID 59038392

IUPAC2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid
SMILESCOP(=O)(OC)C(NC(=O)c1ccc(C(=O)N[C@H](C)c2cccc3ccccc23)cc1Cl)C(=O)O
InChIInChI=1S/C24H24ClN2O7P/c1-14(17-10-6-8-15-7-4-5-9-18(15)17)26-21(28)16-11-12-19(20(25)13-16)22(29)27-23(24(30)31)35(32,33-2)34-3/h4-14,23H,1-3H3,(H,26,28)(H,27,29)(H,30,31)/t14-,23?/m1/s1
InChIKeyXIQINWBCMNDQNQ-PDNQZYNLSA-N
MW518.89 g/mol
LogP4.61
Rot. Bonds9

About 2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid

2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid (PubChem CID 59038392) has the molecular formula C24H24ClN2O7P and a molecular weight of 518.89 g/mol. Its IUPAC name is 2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid.

Molecular Properties

Compound Name2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid
PubChem CID59038392
Molecular FormulaC24H24ClN2O7P
Molecular Weight518.89 g/mol
Exact Mass518.10
IUPAC Name2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid
SMILESCOP(=O)(OC)C(NC(=O)c1ccc(C(=O)N[C@H](C)c2cccc3ccccc23)cc1Cl)C(=O)O
InChIInChI=1S/C24H24ClN2O7P/c1-14(17-10-6-8-15-7-4-5-9-18(15)17)26-21(28)16-11-12-19(20(25)13-16)22(29)27-23(24(30)31)35(32,33-2)34-3/h4-14,23H,1-3H3,(H,26,28)(H,27,29)(H,30,31)/t14-,23?/m1/s1
InChIKeyXIQINWBCMNDQNQ-PDNQZYNLSA-N
XLogP4.61
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.89
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid with MolForge

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Related Compounds

methyl 3-amino-2-[[2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]propanoate
CID 20714751
3,5-dichloro-4-hydroxy-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 59038441
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
2-amino-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 131858457
N-(1-naphthalen-1-ylethyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 43853062
3-(3-hydroxyprop-1-ynyl)-N-(1-naphthalen-1-ylethyl)benzamide
CID 155963043
3-[2-(2-methoxyethoxy)ethoxy]-4-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231476
2-chloro-N-[3-methyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112765745
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
2-chloro-4-fluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883056
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid?
The IUPAC name of 2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid (CID 59038392) is 2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid.
What is the SMILES notation for 2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid?
The canonical SMILES for 2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid is COP(=O)(OC)C(NC(=O)c1ccc(C(=O)N[C@H](C)c2cccc3ccccc23)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid?
The InChIKey is XIQINWBCMNDQNQ-PDNQZYNLSA-N. The full InChI is InChI=1S/C24H24ClN2O7P/c1-14(17-10-6-8-15-7-4-5-9-18(15)17)26-21(28)16-11-12-19(20(25)13-16)22(29)27-23(24(30)31)35(32,33-2)34-3/h4-14,23H,1-3H3,(H,26,28)(H,27,29)(H,30,31)/t14-,23?/m1/s1.
What are the key properties of 2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid?
2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid has a molecular weight of 518.89 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid is sourced from PubChem (CID 59038392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).