[(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C24H38ClNO5 — CID 121466079

IUPAC[(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCC(CC)[C@@H](Oc1ccccc1Cl)[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C24H38ClNO5/c1-9-17(10-2)21(30-19-14-12-11-13-18(19)25)16(5)29-22(27)20(15(3)4)26-23(28)31-24(6,7)8/h11-17,20-21H,9-10H2,1-8H3,(H,26,28)/t16-,20-,21-/m0/s1
InChIKeyTVCRKIHYZZORDJ-NDXORKPFSA-N
MW456.02 g/mol
LogP6.00
Rot. Bonds10

About [(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 121466079) has the molecular formula C24H38ClNO5 and a molecular weight of 456.02 g/mol. Its IUPAC name is [(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID121466079
Molecular FormulaC24H38ClNO5
Molecular Weight456.02 g/mol
Exact Mass455.24
IUPAC Name[(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCC(CC)[C@@H](Oc1ccccc1Cl)[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C24H38ClNO5/c1-9-17(10-2)21(30-19-14-12-11-13-18(19)25)16(5)29-22(27)20(15(3)4)26-23(28)31-24(6,7)8/h11-17,20-21H,9-10H2,1-8H3,(H,26,28)/t16-,20-,21-/m0/s1
InChIKeyTVCRKIHYZZORDJ-NDXORKPFSA-N
XLogP6.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.02
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate 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

[(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 121466081
4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate
CID 160856820
[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462540
[(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121465838
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046
[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199460
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 100995159
[(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444922
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 21091421

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 121466079) is [(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCC(CC)[C@@H](Oc1ccccc1Cl)[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of [(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is TVCRKIHYZZORDJ-NDXORKPFSA-N. The full InChI is InChI=1S/C24H38ClNO5/c1-9-17(10-2)21(30-19-14-12-11-13-18(19)25)16(5)29-22(27)20(15(3)4)26-23(28)31-24(6,7)8/h11-17,20-21H,9-10H2,1-8H3,(H,26,28)/t16-,20-,21-/m0/s1.
What are the key properties of [(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 456.02 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 121466079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).