butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate

C24H40N2O6 — CID 118616211

IUPACbutyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCCOC(=O)[C@H](CCCCN(CC(C)O)CC(C)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H40N2O6/c1-4-5-15-31-23(29)22(25-24(30)32-18-21-11-7-6-8-12-21)13-9-10-14-26(16-19(2)27)17-20(3)28/h6-8,11-12,19-20,22,27-28H,4-5,9-10,13-18H2,1-3H3,(H,25,30)/t19?,20?,22-/m0/s1
InChIKeyHUAGUEAMMWKZPV-AOMIVXANSA-N
MW452.59 g/mol
LogP2.86
Rot. Bonds16

About butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate

butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 118616211) has the molecular formula C24H40N2O6 and a molecular weight of 452.59 g/mol. Its IUPAC name is butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebutyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID118616211
Molecular FormulaC24H40N2O6
Molecular Weight452.59 g/mol
Exact Mass452.29
IUPAC Namebutyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCCOC(=O)[C@H](CCCCN(CC(C)O)CC(C)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H40N2O6/c1-4-5-15-31-23(29)22(25-24(30)32-18-21-11-7-6-8-12-21)13-9-10-14-26(16-19(2)27)17-20(3)28/h6-8,11-12,19-20,22,27-28H,4-5,9-10,13-18H2,1-3H3,(H,25,30)/t19?,20?,22-/m0/s1
InChIKeyHUAGUEAMMWKZPV-AOMIVXANSA-N
XLogP2.86
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate 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

undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
CID 100949269
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
CID 102186503
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 71336673
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate (CID 118616211) is butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate is CCCCOC(=O)[C@H](CCCCN(CC(C)O)CC(C)O)NC(=O)OCc1ccccc1.
What is the InChIKey of butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is HUAGUEAMMWKZPV-AOMIVXANSA-N. The full InChI is InChI=1S/C24H40N2O6/c1-4-5-15-31-23(29)22(25-24(30)32-18-21-11-7-6-8-12-21)13-9-10-14-26(16-19(2)27)17-20(3)28/h6-8,11-12,19-20,22,27-28H,4-5,9-10,13-18H2,1-3H3,(H,25,30)/t19?,20?,22-/m0/s1.
What are the key properties of butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate?
butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 452.59 g/mol, XLogP of 2.86, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 118616211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).