(2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C25H39NO5 — CID 160879806

IUPAC(2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)c1cccc([C@H](C)C2CC2)c1OC(C)(C)[C@](C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H39NO5/c1-15(2)18-11-10-12-19(16(3)17-13-14-17)20(18)30-24(7,8)25(9,21(27)28)26-22(29)31-23(4,5)6/h10-12,15-17H,13-14H2,1-9H3,(H,26,29)(H,27,28)/t16-,25-/m1/s1
InChIKeySMWPERGKJRVUMD-PUAOIOHZSA-N
MW433.59 g/mol
LogP5.85
Rot. Bonds8

About (2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 160879806) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is (2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID160879806
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name(2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)c1cccc([C@H](C)C2CC2)c1OC(C)(C)[C@](C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H39NO5/c1-15(2)18-11-10-12-19(16(3)17-13-14-17)20(18)30-24(7,8)25(9,21(27)28)26-22(29)31-23(4,5)6/h10-12,15-17H,13-14H2,1-9H3,(H,26,29)(H,27,28)/t16-,25-/m1/s1
InChIKeySMWPERGKJRVUMD-PUAOIOHZSA-N
XLogP5.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid 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

2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172758080
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate
CID 118899055
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] N-propan-2-ylcarbamate
CID 118909693
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] N-(2-phenylethyl)carbamate
CID 174786679
2-[[[2,6-bis[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 174884503
methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate
CID 175048002
[2,6-di(propan-2-yl)phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130300874
[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate
CID 174823269
tert-butyl N-(2-methyl-6-propan-2-ylphenyl)carbamate
CID 65142644
[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68534032
tert-butyl N-[3-(2-propan-2-ylanilino)cyclopentyl]carbamate
CID 103719611
2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid
CID 118899043

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 160879806) is (2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)c1cccc([C@H](C)C2CC2)c1OC(C)(C)[C@](C)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is SMWPERGKJRVUMD-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H39NO5/c1-15(2)18-11-10-12-19(16(3)17-13-14-17)20(18)30-24(7,8)25(9,21(27)28)26-22(29)31-23(4,5)6/h10-12,15-17H,13-14H2,1-9H3,(H,26,29)(H,27,28)/t16-,25-/m1/s1.
What are the key properties of (2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 433.59 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 160879806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).