(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

C24H31ClN2O2 — CID 100615935

IUPAC(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H31ClN2O2/c1-17(23(29)26-5)27(16-19-7-6-8-21(25)15-19)22(28)14-11-18-9-12-20(13-10-18)24(2,3)4/h6-10,12-13,15,17H,11,14,16H2,1-5H3,(H,26,29)/t17-/m0/s1
InChIKeyWTMVIVLANARZOX-KRWDZBQOSA-N
MW414.98 g/mol
LogP4.73
Rot. Bonds7

About (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100615935) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100615935
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H31ClN2O2/c1-17(23(29)26-5)27(16-19-7-6-8-21(25)15-19)22(28)14-11-18-9-12-20(13-10-18)24(2,3)4/h6-10,12-13,15,17H,11,14,16H2,1-5H3,(H,26,29)/t17-/m0/s1
InChIKeyWTMVIVLANARZOX-KRWDZBQOSA-N
XLogP4.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
CID 132761704
(2R)-2-[(3-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide
CID 100618757
2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132660024
2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132664737
2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132663305
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100713930
2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133211460
(2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide
CID 100643653
2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
CID 132659762
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100616508
N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]propanamide
CID 133145508
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100620372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 100615935) is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is WTMVIVLANARZOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-17(23(29)26-5)27(16-19-7-6-8-21(25)15-19)22(28)14-11-18-9-12-20(13-10-18)24(2,3)4/h6-10,12-13,15,17H,11,14,16H2,1-5H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 414.98 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100615935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).