tert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate

C20H32N2O4 — CID 110288498

IUPACtert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CNC(=O)CCOc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O4/c1-15(2)13-16(22-19(24)26-20(3,4)5)14-21-18(23)11-12-25-17-9-7-6-8-10-17/h6-10,15-16H,11-14H2,1-5H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyBDTBRYVNGMFBIL-INIZCTEOSA-N
MW364.49 g/mol
LogP3.51
Rot. Bonds9

About tert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate (PubChem CID 110288498) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate
PubChem CID110288498
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CNC(=O)CCOc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O4/c1-15(2)13-16(22-19(24)26-20(3,4)5)14-21-18(23)11-12-25-17-9-7-6-8-10-17/h6-10,15-16H,11-14H2,1-5H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyBDTBRYVNGMFBIL-INIZCTEOSA-N
XLogP3.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-4-methyl-1-[(2-phenylacetyl)amino]pentan-2-yl]carbamate
CID 110288491
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
N-(2-chloro-4-methylpentyl)-3-phenoxypropanamide
CID 107157346
tert-butyl N-[4-methyl-1-[(4-oxo-4-pyridin-3-ylbutanoyl)amino]pentan-2-yl]carbamate
CID 110627515
tert-butyl N-[1-[[2-(dimethylamino)-2-phenylacetyl]amino]-4-methylpentan-2-yl]carbamate
CID 110627490
N-(1-hydroxy-4-methylpentan-2-yl)-3-phenoxypropanamide
CID 61246616
tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
CID 108920262
3-methyl-N-[2-(3-phenoxypropanoylamino)ethyl]butanamide
CID 108538519
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
CID 2756019
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857
tert-butyl N-[1-[(4-chlorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 20814870

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate (CID 110288498) is tert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate is CC(C)C[C@@H](CNC(=O)CCOc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate?
The InChIKey is BDTBRYVNGMFBIL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-15(2)13-16(22-19(24)26-20(3,4)5)14-21-18(23)11-12-25-17-9-7-6-8-10-17/h6-10,15-16H,11-14H2,1-5H3,(H,21,23)(H,22,24)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate has a molecular weight of 364.49 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-(3-phenoxypropanoylamino)pentan-2-yl]carbamate is sourced from PubChem (CID 110288498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).