tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate

C17H25NO4 — CID 11771229

IUPACtert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate
SMILESC[C@H](C(=O)c1ccccc1)[C@@H](O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-12(15(20)13-8-6-5-7-9-13)14(19)10-11-18-16(21)22-17(2,3)4/h5-9,12,14,19H,10-11H2,1-4H3,(H,18,21)/t12-,14-/m0/s1
InChIKeyKECITDQVBRTIFP-JSGCOSHPSA-N
MW307.39 g/mol
LogP2.78
Rot. Bonds6

About tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate

tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate (PubChem CID 11771229) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate
PubChem CID11771229
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate
SMILESC[C@H](C(=O)c1ccccc1)[C@@H](O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-12(15(20)13-8-6-5-7-9-13)14(19)10-11-18-16(21)22-17(2,3)4/h5-9,12,14,19H,10-11H2,1-4H3,(H,18,21)/t12-,14-/m0/s1
InChIKeyKECITDQVBRTIFP-JSGCOSHPSA-N
XLogP2.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554
tert-butyl N-[(4S)-5-amino-3-hydroxy-4-methylpentyl]carbamate
CID 175626004
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
CID 167260960
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate (CID 11771229) is tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate is C[C@H](C(=O)c1ccccc1)[C@@H](O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate?
The InChIKey is KECITDQVBRTIFP-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(15(20)13-8-6-5-7-9-13)14(19)10-11-18-16(21)22-17(2,3)4/h5-9,12,14,19H,10-11H2,1-4H3,(H,18,21)/t12-,14-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate?
tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate is sourced from PubChem (CID 11771229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).