dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C16H28N2O8 — CID 10474650

IUPACdimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H28N2O8/c1-15(2,3)25-13(21)17-9(11(19)23-7)10(12(20)24-8)18-14(22)26-16(4,5)6/h9-10H,1-8H3,(H,17,21)(H,18,22)/t9-,10+
InChIKeyXMHPFGREFFVISP-AOOOYVTPSA-N
MW376.41 g/mol
LogP1.12
Rot. Bonds5

About dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 10474650) has the molecular formula C16H28N2O8 and a molecular weight of 376.41 g/mol. Its IUPAC name is dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID10474650
Molecular FormulaC16H28N2O8
Molecular Weight376.41 g/mol
Exact Mass376.18
IUPAC Namedimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H28N2O8/c1-15(2,3)25-13(21)17-9(11(19)23-7)10(12(20)24-8)18-14(22)26-16(4,5)6/h9-10H,1-8H3,(H,17,21)(H,18,22)/t9-,10+
InChIKeyXMHPFGREFFVISP-AOOOYVTPSA-N
XLogP1.12
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131841417
methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 102278748
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
methyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilylpent-4-enoate
CID 101221457
methyl 3-fluoro-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 75152414
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 10474650) is dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is XMHPFGREFFVISP-AOOOYVTPSA-N. The full InChI is InChI=1S/C16H28N2O8/c1-15(2,3)25-13(21)17-9(11(19)23-7)10(12(20)24-8)18-14(22)26-16(4,5)6/h9-10H,1-8H3,(H,17,21)(H,18,22)/t9-,10+.
What are the key properties of dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 376.41 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 10474650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).