propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate

C24H31FN2O3 — CID 141411552

IUPACpropan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(CCNC(=O)[C@@H](NC(=O)OC(C)C)[C@H](C)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H31FN2O3/c1-16(2)30-24(29)27-22(18(4)15-20-9-11-21(25)12-10-20)23(28)26-14-13-19-7-5-17(3)6-8-19/h5-12,16,18,22H,13-15H2,1-4H3,(H,26,28)(H,27,29)/t18-,22+/m1/s1
InChIKeySVJRDRMCEJQFAQ-GCJKJVERSA-N
MW414.52 g/mol
LogP4.17
Rot. Bonds9

About propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate

propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 141411552) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
PubChem CID141411552
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Namepropan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(CCNC(=O)[C@@H](NC(=O)OC(C)C)[C@H](C)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H31FN2O3/c1-16(2)30-24(29)27-22(18(4)15-20-9-11-21(25)12-10-20)23(28)26-14-13-19-7-5-17(3)6-8-19/h5-12,16,18,22H,13-15H2,1-4H3,(H,26,28)(H,27,29)/t18-,22+/m1/s1
InChIKeySVJRDRMCEJQFAQ-GCJKJVERSA-N
XLogP4.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl N-[(2S,3R)-1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate
CID 141411524
propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
CID 141411513
propan-2-yl N-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22856211
ethyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 52904890
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)-2-oxoacetamide
CID 134030150
2-(carbamoylamino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 18159154
butan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22856215
2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
CID 115186267
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methylbutyl)oxamide
CID 108531969
N-[2-(4-fluorophenyl)ethyl]-2-(methanesulfonamido)propanamide
CID 47403939
(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanamide
CID 141217094
2-[2-(4-fluorophenyl)ethylamino]-N-(3-methylbutyl)propanamide
CID 43112605

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate (CID 141411552) is propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate is Cc1ccc(CCNC(=O)[C@@H](NC(=O)OC(C)C)[C@H](C)Cc2ccc(F)cc2)cc1.
What is the InChIKey of propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate?
The InChIKey is SVJRDRMCEJQFAQ-GCJKJVERSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-16(2)30-24(29)27-22(18(4)15-20-9-11-21(25)12-10-20)23(28)26-14-13-19-7-5-17(3)6-8-19/h5-12,16,18,22H,13-15H2,1-4H3,(H,26,28)(H,27,29)/t18-,22+/m1/s1.
What are the key properties of propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate?
propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 414.52 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 141411552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).