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

C11H21NO4 — CID 101069968

IUPACmethyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](C)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-7(9(13)15-6)8(2)12-10(14)16-11(3,4)5/h7-8H,1-6H3,(H,12,14)/t7-,8+/m1/s1
InChIKeySWXYOPSEKFUWNQ-SFYZADRCSA-N
MW231.29 g/mol
LogP1.71
Rot. Bonds3

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

methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 101069968) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID101069968
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](C)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-7(9(13)15-6)8(2)12-10(14)16-11(3,4)5/h7-8H,1-6H3,(H,12,14)/t7-,8+/m1/s1
InChIKeySWXYOPSEKFUWNQ-SFYZADRCSA-N
XLogP1.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(((tert-butoxy)carbonyl)amino)butanoic acid
CID 5706671
Boc-L-beta-homovaline
CID 2761559
3-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 3666467
Methyl 3-(((tert-butoxy)carbonyl)amino)propanoate
CID 11687095
(R)-2-(((tert-Butoxycarbonyl)amino)methyl)butanoic acid
CID 12155293
Ethyl 3-{[(tert-butoxy)carbonyl]amino}propanoate
CID 15933116
(S)-2-[(Boc-amino)methyl]-3-methylbutyric acid
CID 45933879
(2S)-2-((((tert-butoxy)carbonyl)amino)methyl)butanoic acid
CID 51340352
3-(((Tert-butoxy)carbonyl)amino)-4-methylpentanoic acid
CID 4413769
(R)-2-((Boc-amino)methyl)-3-methylbutyric acid
CID 44119515
(R)-3-((tert-butoxycarbonyl)amino)butanoic acid
CID 2761507
(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid
CID 7022303

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 101069968) is methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@H](C)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is SWXYOPSEKFUWNQ-SFYZADRCSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(9(13)15-6)8(2)12-10(14)16-11(3,4)5/h7-8H,1-6H3,(H,12,14)/t7-,8+/m1/s1.
What are the key properties of methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 231.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 101069968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).