dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate

C16H27NO5 — CID 135798948

IUPACdimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate
SMILESCOC(=O)[C@@H](CC(=O)/C(N)=C/[C@@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C16H27NO5/c1-9(2)11(15(19)21-5)7-13(17)14(18)8-12(10(3)4)16(20)22-6/h7,9-12H,8,17H2,1-6H3/b13-7-/t11-,12+/m1/s1
InChIKeyLMMVDSGSHYIJGS-XNAKUGGASA-N
MW313.39 g/mol
LogP1.68
Rot. Bonds8

About dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate

dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate (PubChem CID 135798948) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate.

Molecular Properties

Compound Namedimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate
PubChem CID135798948
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Namedimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate
SMILESCOC(=O)[C@@H](CC(=O)/C(N)=C/[C@@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C16H27NO5/c1-9(2)11(15(19)21-5)7-13(17)14(18)8-12(10(3)4)16(20)22-6/h7,9-12H,8,17H2,1-6H3/b13-7-/t11-,12+/m1/s1
InChIKeyLMMVDSGSHYIJGS-XNAKUGGASA-N
XLogP1.68
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-methoxycarbonyl-4-methylpentanoate
CID 7021601
(3R)-3-methoxycarbonyl-4-methylpentanoate
CID 7021600
methyl 2-(hydroxymethyl)-3-methylbutanoate
CID 11062523
methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132
methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate
CID 56978723
methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate
CID 58340187
methyl 2-propan-2-yltetradecanoate
CID 118450856
methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate
CID 23399208
methyl (2R)-2-formamidopropanoate
CID 11651157
methyl 2-aminopropanoate
CID 159707893
dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate
CID 59412362
methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate
CID 117242456

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate?
The IUPAC name of dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate (CID 135798948) is dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate.
What is the SMILES notation for dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate?
The canonical SMILES for dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate is COC(=O)[C@@H](CC(=O)/C(N)=C/[C@@H](C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate?
The InChIKey is LMMVDSGSHYIJGS-XNAKUGGASA-N. The full InChI is InChI=1S/C16H27NO5/c1-9(2)11(15(19)21-5)7-13(17)14(18)8-12(10(3)4)16(20)22-6/h7,9-12H,8,17H2,1-6H3/b13-7-/t11-,12+/m1/s1.
What are the key properties of dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate?
dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate has a molecular weight of 313.39 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate is sourced from PubChem (CID 135798948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).