propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate

C19H29NO3 — CID 58079287

IUPACpropan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate
SMILESCc1ccc(C(C)CC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1
InChIInChI=1S/C19H29NO3/c1-12(2)18(20-19(22)23-13(3)4)17(21)11-15(6)16-9-7-14(5)8-10-16/h7-10,12-13,15,18H,11H2,1-6H3,(H,20,22)/t15?,18-/m0/s1
InChIKeyKDYCXDDIHNMOPJ-PKHIMPSTSA-N
MW319.45 g/mol
LogP4.22
Rot. Bonds7

About propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate

propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate (PubChem CID 58079287) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate
PubChem CID58079287
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Namepropan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate
SMILESCc1ccc(C(C)CC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1
InChIInChI=1S/C19H29NO3/c1-12(2)18(20-19(22)23-13(3)4)17(21)11-15(6)16-9-7-14(5)8-10-16/h7-10,12-13,15,18H,11H2,1-6H3,(H,20,22)/t15?,18-/m0/s1
InChIKeyKDYCXDDIHNMOPJ-PKHIMPSTSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
CID 6914821
propan-2-yl (3R)-3-(4-methylphenyl)butanoate
CID 101090137
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
propan-2-yl N-[1-[1-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 15215908
N-methyl-3-(4-methylphenyl)butanamide
CID 82075625
N,3-bis(4-methylphenyl)butanamide
CID 2750905
(3R)-N,3-bis(4-methylphenyl)butanamide
CID 7054484
propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
CID 46690699
methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
CID 23377339
2-methyl-6-(4-methylphenyl)hept-1-en-4-one
CID 10822616
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 3-(4-methylphenyl)-3-oxopropanoate
CID 22925329

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate?
The IUPAC name of propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate (CID 58079287) is propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate is Cc1ccc(C(C)CC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1.
What is the InChIKey of propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate?
The InChIKey is KDYCXDDIHNMOPJ-PKHIMPSTSA-N. The full InChI is InChI=1S/C19H29NO3/c1-12(2)18(20-19(22)23-13(3)4)17(21)11-15(6)16-9-7-14(5)8-10-16/h7-10,12-13,15,18H,11H2,1-6H3,(H,20,22)/t15?,18-/m0/s1.
What are the key properties of propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate?
propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate has a molecular weight of 319.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(3S)-2-methyl-6-(4-methylphenyl)-4-oxoheptan-3-yl]carbamate is sourced from PubChem (CID 58079287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).