(2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid

C19H21ClN2O3 — CID 11792903

IUPAC(2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O3/c1-13(2)17(18(23)24)22(12-14-6-4-3-5-7-14)19(25)21-16-10-8-15(20)9-11-16/h3-11,13,17H,12H2,1-2H3,(H,21,25)(H,23,24)/t17-/m0/s1
InChIKeyHTPREGFCIXZDHQ-KRWDZBQOSA-N
MW360.84 g/mol
LogP4.48
Rot. Bonds6

About (2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid

(2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 11792903) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is (2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID11792903
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name(2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O3/c1-13(2)17(18(23)24)22(12-14-6-4-3-5-7-14)19(25)21-16-10-8-15(20)9-11-16/h3-11,13,17H,12H2,1-2H3,(H,21,25)(H,23,24)/t17-/m0/s1
InChIKeyHTPREGFCIXZDHQ-KRWDZBQOSA-N
XLogP4.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-(4-chlorophenyl)-1-(1-cyclopropylethyl)urea
CID 550184
1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea
CID 143030440
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 95772231
3-[benzyl(methyl)amino]-N-(4-chlorophenyl)propanamide
CID 882844
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide
CID 43820968
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)propanamide
CID 43820821
N-benzyl-2-(4-chloroanilino)-N-methylpropanamide
CID 78786179
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 20993417
(2R)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-methylpropanamide
CID 100565411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid (CID 11792903) is (2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is HTPREGFCIXZDHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-13(2)17(18(23)24)22(12-14-6-4-3-5-7-14)19(25)21-16-10-8-15(20)9-11-16/h3-11,13,17H,12H2,1-2H3,(H,21,25)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid?
(2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 360.84 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11792903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).