(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C24H24ClN3O4S — CID 57423360

IUPAC(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cccc1Cl)C(=O)O
InChIInChI=1S/C24H24ClN3O4S/c1-14-6-5-9-18(25)21(14)28-24(32)27-20-13-16-8-4-3-7-15(16)12-17(20)22(29)26-19(23(30)31)10-11-33-2/h3-9,12-13,19H,10-11H2,1-2H3,(H,26,29)(H,30,31)(H2,27,28,32)/t19-/m0/s1
InChIKeyDHRMONMCBSOTIW-IBGZPJMESA-N
MW485.99 g/mol
LogP5.38
Rot. Bonds8

About (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 57423360) has the molecular formula C24H24ClN3O4S and a molecular weight of 485.99 g/mol. Its IUPAC name is (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID57423360
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC Name(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cccc1Cl)C(=O)O
InChIInChI=1S/C24H24ClN3O4S/c1-14-6-5-9-18(25)21(14)28-24(32)27-20-13-16-8-4-3-7-15(16)12-17(20)22(29)26-19(23(30)31)10-11-33-2/h3-9,12-13,19H,10-11H2,1-2H3,(H,26,29)(H,30,31)(H2,27,28,32)/t19-/m0/s1
InChIKeyDHRMONMCBSOTIW-IBGZPJMESA-N
XLogP5.38
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid
CID 58994847
(2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid
CID 58994736
(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid
CID 57423364
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 69349545
2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61182358
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43010179
(2R)-2-[(2-chloro-6-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757028
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632
(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
CID 143228991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 57423360) is (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DHRMONMCBSOTIW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c1-14-6-5-9-18(25)21(14)28-24(32)27-20-13-16-8-4-3-7-15(16)12-17(20)22(29)26-19(23(30)31)10-11-33-2/h3-9,12-13,19H,10-11H2,1-2H3,(H,26,29)(H,30,31)(H2,27,28,32)/t19-/m0/s1.
What are the key properties of (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 485.99 g/mol, XLogP of 5.38, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 57423360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).