methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate

C16H30N2O6 — CID 11046237

IUPACmethyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(O)C(=O)OC
InChIInChI=1S/C16H30N2O6/c1-8-9(2)11(12(19)14(21)23-7)18-13(20)10(3)17-15(22)24-16(4,5)6/h9-12,19H,8H2,1-7H3,(H,17,22)(H,18,20)/t9-,10-,11-,12?/m0/s1
InChIKeyWSFNVBSWNBDXHE-XOGOEWOHSA-N
MW346.42 g/mol
LogP0.96
Rot. Bonds7

About methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate

methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate (PubChem CID 11046237) has the molecular formula C16H30N2O6 and a molecular weight of 346.42 g/mol. Its IUPAC name is methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
PubChem CID11046237
Molecular FormulaC16H30N2O6
Molecular Weight346.42 g/mol
Exact Mass346.21
IUPAC Namemethyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(O)C(=O)OC
InChIInChI=1S/C16H30N2O6/c1-8-9(2)11(12(19)14(21)23-7)18-13(20)10(3)17-15(22)24-16(4,5)6/h9-12,19H,8H2,1-7H3,(H,17,22)(H,18,20)/t9-,10-,11-,12?/m0/s1
InChIKeyWSFNVBSWNBDXHE-XOGOEWOHSA-N
XLogP0.96
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
methyl (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate
CID 86674523
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 86588879
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate
CID 541663
tert-butyl N-[1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
CID 47152929
tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 161062170
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
The IUPAC name of methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate (CID 11046237) is methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate.
What is the SMILES notation for methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
The canonical SMILES for methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(O)C(=O)OC.
What is the InChIKey of methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
The InChIKey is WSFNVBSWNBDXHE-XOGOEWOHSA-N. The full InChI is InChI=1S/C16H30N2O6/c1-8-9(2)11(12(19)14(21)23-7)18-13(20)10(3)17-15(22)24-16(4,5)6/h9-12,19H,8H2,1-7H3,(H,17,22)(H,18,20)/t9-,10-,11-,12?/m0/s1.
What are the key properties of methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate has a molecular weight of 346.42 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate is sourced from PubChem (CID 11046237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).