methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C11H22N2O4 — CID 18607834

IUPACmethyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)C[C@H](N)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O4/c1-7(8(12)6-9(14)16-5)13-10(15)17-11(2,3)4/h7-8H,6,12H2,1-5H3,(H,13,15)/t7-,8-/m0/s1
InChIKeyGBBZCMKBIPHMJB-YUMQZZPRSA-N
MW246.31 g/mol
LogP0.79
Rot. Bonds4

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

methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 18607834) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID18607834
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Namemethyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)C[C@H](N)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O4/c1-7(8(12)6-9(14)16-5)13-10(15)17-11(2,3)4/h7-8H,6,12H2,1-5H3,(H,13,15)/t7-,8-/m0/s1
InChIKeyGBBZCMKBIPHMJB-YUMQZZPRSA-N
XLogP0.79
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(diethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 101356131
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
methyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 76779344
1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 122217658
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10891099
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 89219629
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 18607834) is methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)C[C@H](N)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is GBBZCMKBIPHMJB-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-7(8(12)6-9(14)16-5)13-10(15)17-11(2,3)4/h7-8H,6,12H2,1-5H3,(H,13,15)/t7-,8-/m0/s1.
What are the key properties of methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 246.31 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 18607834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).