methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate

C17H27NO3 — CID 97308730

IUPACmethyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate
SMILESCCCC[C@H](N[C@@H](C)Cc1ccccc1OC)C(=O)OC
InChIInChI=1S/C17H27NO3/c1-5-6-10-15(17(19)21-4)18-13(2)12-14-9-7-8-11-16(14)20-3/h7-9,11,13,15,18H,5-6,10,12H2,1-4H3/t13-,15-/m0/s1
InChIKeyKHJPUOSLXOSFAP-ZFWWWQNUSA-N
MW293.41 g/mol
LogP2.95
Rot. Bonds9

About methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate

methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate (PubChem CID 97308730) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate
PubChem CID97308730
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate
SMILESCCCC[C@H](N[C@@H](C)Cc1ccccc1OC)C(=O)OC
InChIInChI=1S/C17H27NO3/c1-5-6-10-15(17(19)21-4)18-13(2)12-14-9-7-8-11-16(14)20-3/h7-9,11,13,15,18H,5-6,10,12H2,1-4H3/t13-,15-/m0/s1
InChIKeyKHJPUOSLXOSFAP-ZFWWWQNUSA-N
XLogP2.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[1-(2-methoxyphenyl)propan-2-ylamino]propanoate
CID 43786749
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]hexanoate
CID 104928180
1-(2-methoxyphenyl)propan-2-ylurea
CID 21433825
2-[1-(2-methoxyphenyl)propan-2-ylamino]-3-methylbutanamide
CID 106344173
1-(2-methoxyphenyl)hexan-2-ol
CID 62607835
methyl 2-[(2-methoxyphenyl)methyl-methylamino]hexanoate
CID 115666744
N-[1-(2-methoxyphenyl)propan-2-yl]pentan-1-amine
CID 43757590
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide
CID 54867173
3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64896685
2-amino-3,3,3-trifluoro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropanamide
CID 79792524
methyl 3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]-2-(methylamino)propanoate
CID 65486136

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate (CID 97308730) is methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate is CCCC[C@H](N[C@@H](C)Cc1ccccc1OC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate?
The InChIKey is KHJPUOSLXOSFAP-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-6-10-15(17(19)21-4)18-13(2)12-14-9-7-8-11-16(14)20-3/h7-9,11,13,15,18H,5-6,10,12H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate?
methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate has a molecular weight of 293.41 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate is sourced from PubChem (CID 97308730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).