(3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one

C25H41NO4 — CID 58066022

IUPAC(3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)C2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1C
InChIInChI=1S/C25H41NO4/c1-16(2)20(14-22(26)24-15-21(17(3)4)25(27)30-24)12-19-9-8-18(5)23(13-19)29-11-7-10-28-6/h8-9,13,16-17,20-22,24H,7,10-12,14-15,26H2,1-6H3/t20-,21-,22-,24?/m0/s1
InChIKeyPGFVISMHDQFNJW-DNLLRGJWSA-N
MW419.61 g/mol
LogP4.53
Rot. Bonds12

About (3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one

(3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one (PubChem CID 58066022) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is (3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
PubChem CID58066022
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name(3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)C2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1C
InChIInChI=1S/C25H41NO4/c1-16(2)20(14-22(26)24-15-21(17(3)4)25(27)30-24)12-19-9-8-18(5)23(13-19)29-11-7-10-28-6/h8-9,13,16-17,20-22,24H,7,10-12,14-15,26H2,1-6H3/t20-,21-,22-,24?/m0/s1
InChIKeyPGFVISMHDQFNJW-DNLLRGJWSA-N
XLogP4.53
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one 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

(3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 54012070
5-[1-azido-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 20725260
(3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 142658407
(3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469319
tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 11649505
tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 67090189
(3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 52919455
5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 90710803
5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69125889
(3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one
CID 143053799
5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 69172068
(3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469376

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one (CID 58066022) is (3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one is COCCCOc1cc(C[C@@H](C[C@H](N)C2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1C.
What is the InChIKey of (3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The InChIKey is PGFVISMHDQFNJW-DNLLRGJWSA-N. The full InChI is InChI=1S/C25H41NO4/c1-16(2)20(14-22(26)24-15-21(17(3)4)25(27)30-24)12-19-9-8-18(5)23(13-19)29-11-7-10-28-6/h8-9,13,16-17,20-22,24H,7,10-12,14-15,26H2,1-6H3/t20-,21-,22-,24?/m0/s1.
What are the key properties of (3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
(3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one has a molecular weight of 419.61 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 58066022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).