(3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid

C25H25ClN2O8S — CID 54474382

IUPAC(3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid
SMILESCCc1ccccc1C(=O)NC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2c(Cl)c(OC)c(OC)cc2c1
InChIInChI=1S/C25H25ClN2O8S/c1-4-14-7-5-6-8-18(14)24(31)27-25(32)19(13-21(29)30)28-37(33,34)16-9-10-17-15(11-16)12-20(35-2)23(36-3)22(17)26/h5-12,19,28H,4,13H2,1-3H3,(H,29,30)(H,27,31,32)/t19-/m0/s1
InChIKeyBUKVLSFPJNTGSW-IBGZPJMESA-N
MW549.00 g/mol
LogP3.15
Rot. Bonds10

About (3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid

(3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid (PubChem CID 54474382) has the molecular formula C25H25ClN2O8S and a molecular weight of 549.00 g/mol. Its IUPAC name is (3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid
PubChem CID54474382
Molecular FormulaC25H25ClN2O8S
Molecular Weight549.00 g/mol
Exact Mass548.10
IUPAC Name(3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid
SMILESCCc1ccccc1C(=O)NC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2c(Cl)c(OC)c(OC)cc2c1
InChIInChI=1S/C25H25ClN2O8S/c1-4-14-7-5-6-8-18(14)24(31)27-25(32)19(13-21(29)30)28-37(33,34)16-9-10-17-15(11-16)12-20(35-2)23(36-3)22(17)26/h5-12,19,28H,4,13H2,1-3H3,(H,29,30)(H,27,31,32)/t19-/m0/s1
InChIKeyBUKVLSFPJNTGSW-IBGZPJMESA-N
XLogP3.15
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.00
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid
CID 54148850
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
(2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid
CID 112733144
(3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid
CID 154155939
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
2-[(3-chlorophenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81076518
(2R)-N-(2,6-dichlorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538422
2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]butanoic acid
CID 43415053
methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
CID 28539327
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 28538957
N-[(2-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43870745
(2R)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860936

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid (CID 54474382) is (3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid is CCc1ccccc1C(=O)NC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2c(Cl)c(OC)c(OC)cc2c1.
What is the InChIKey of (3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is BUKVLSFPJNTGSW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25ClN2O8S/c1-4-14-7-5-6-8-18(14)24(31)27-25(32)19(13-21(29)30)28-37(33,34)16-9-10-17-15(11-16)12-20(35-2)23(36-3)22(17)26/h5-12,19,28H,4,13H2,1-3H3,(H,29,30)(H,27,31,32)/t19-/m0/s1.
What are the key properties of (3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid?
(3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 549.00 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 54474382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).