dimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate

C16H27NO8 — CID 11772830

IUPACdimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO8/c1-15(2,3)24-13(20)17(14(21)25-16(4,5)6)10(12(19)23-8)9-11(18)22-7/h10H,9H2,1-8H3/t10-/m0/s1
InChIKeyALQXXUHPEAESLZ-JTQLQIEISA-N
MW361.39 g/mol
LogP2.26
Rot. Bonds4

About dimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate

dimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate (PubChem CID 11772830) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is dimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
PubChem CID11772830
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Namedimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO8/c1-15(2,3)24-13(20)17(14(21)25-16(4,5)6)10(12(19)23-8)9-11(18)22-7/h10H,9H2,1-8H3/t10-/m0/s1
InChIKeyALQXXUHPEAESLZ-JTQLQIEISA-N
XLogP2.26
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-{bis[(tert-butoxy)carbonyl]amino}-4-oxobutanoate
CID 15431939
methyl (2R)-2-{bis[(tert-butoxy)carbonyl]amino}-4-oxobutanoate
CID 73057559
Tri-boc-beta-alanine
CID 74084649
N-t-butyloxycarbonyl(boc)-aspartic acid
CID 129806183
tert-butyl (4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 134890169
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
CID 10467133
(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 10810363
(S)-2-[tert-butoxycarbonyl-(2-methoxycarbonyl-ethyl)-amino]-succinic acid 4-methyl ester
CID 10936520
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
CID 11773187
(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid
CID 15297604
2-[(3-Methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
CID 21936756
2-{[(Tert-butoxy)carbonyl](methyl)amino}butanedioic acid
CID 22451949

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate (CID 11772830) is dimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate is COC(=O)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of dimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate?
The InChIKey is ALQXXUHPEAESLZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H27NO8/c1-15(2,3)24-13(20)17(14(21)25-16(4,5)6)10(12(19)23-8)9-11(18)22-7/h10H,9H2,1-8H3/t10-/m0/s1.
What are the key properties of dimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate?
dimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate has a molecular weight of 361.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate is sourced from PubChem (CID 11772830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).