(2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide

C19H22ClN3O2 — CID 8502241

IUPAC(2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C19H22ClN3O2/c1-12(2)17(23-19(25)21-15-7-5-4-6-8-15)18(24)22-16-11-14(20)10-9-13(16)3/h4-12,17H,1-3H3,(H,22,24)(H2,21,23,25)/t17-/m0/s1
InChIKeySXCCAAIBQJGQKW-KRWDZBQOSA-N
MW359.86 g/mol
LogP4.43
Rot. Bonds5

About (2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide

(2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 8502241) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
PubChem CID8502241
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name(2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C19H22ClN3O2/c1-12(2)17(23-19(25)21-15-7-5-4-6-8-15)18(24)22-16-11-14(20)10-9-13(16)3/h4-12,17H,1-3H3,(H,22,24)(H2,21,23,25)/t17-/m0/s1
InChIKeySXCCAAIBQJGQKW-KRWDZBQOSA-N
XLogP4.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17443206
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 32674812
N-[(2-chlorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 46643344
1-(5-chloro-2-methylphenyl)-3-(4-methylphenyl)urea
CID 4577351
N-(3,5-difluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 134061504
4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide
CID 55700697
N-(4-fluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17462903
(2R)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate
CID 7679282
N-(1-amino-1-oxopropan-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 134045604
2,4-dichloro-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 9138352
2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 3810031

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide (CID 8502241) is (2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide is Cc1ccc(Cl)cc1NC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C.
What is the InChIKey of (2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is SXCCAAIBQJGQKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-12(2)17(23-19(25)21-15-7-5-4-6-8-15)18(24)22-16-11-14(20)10-9-13(16)3/h4-12,17H,1-3H3,(H,22,24)(H2,21,23,25)/t17-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide?
(2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 359.86 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 8502241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).