(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid

C20H29NO6 — CID 18633321

IUPAC(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C20H29NO6/c1-14(2)12-16(18(19(22)23)27-17-10-6-7-11-25-17)21-20(24)26-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-18H,6-7,10-13H2,1-2H3,(H,21,24)(H,22,23)/t16-,17?,18?/m0/s1
InChIKeyKPQUCYYSWUYHBX-AOCRQIFASA-N
MW379.45 g/mol
LogP3.32
Rot. Bonds9

About (3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid

(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 18633321) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is (3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID18633321
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C20H29NO6/c1-14(2)12-16(18(19(22)23)27-17-10-6-7-11-25-17)21-20(24)26-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-18H,6-7,10-13H2,1-2H3,(H,21,24)(H,22,23)/t16-,17?,18?/m0/s1
InChIKeyKPQUCYYSWUYHBX-AOCRQIFASA-N
XLogP3.32
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic 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

benzyl N-[3-hydroxy-1-(oxan-2-yloxyamino)-1-oxobutan-2-yl]carbamate
CID 138107737
benzyl N-[(2S)-1-[[(2S)-1-[[2-(oxan-2-yloxy)-4-phenylbutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 102453328
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 22879556
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 57055042
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate
CID 15708308
[(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 164679930
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
benzyl N-[(1S)-2-hydroxy-1-(oxolan-2-yl)ethyl]carbamate
CID 169233060
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
CID 10499333

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid (CID 18633321) is (3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(OC1CCCCO1)C(=O)O.
What is the InChIKey of (3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is KPQUCYYSWUYHBX-AOCRQIFASA-N. The full InChI is InChI=1S/C20H29NO6/c1-14(2)12-16(18(19(22)23)27-17-10-6-7-11-25-17)21-20(24)26-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-18H,6-7,10-13H2,1-2H3,(H,21,24)(H,22,23)/t16-,17?,18?/m0/s1.
What are the key properties of (3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid?
(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 379.45 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 18633321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).