2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid

C13H24N2O6 — CID 174781750

IUPAC2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
SMILESCOC(=O)CCCC(N)C(N)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O6/c1-12(2,3)21-11(19)13(15,10(17)18)8(14)6-5-7-9(16)20-4/h8H,5-7,14-15H2,1-4H3,(H,17,18)
InChIKeyASODXSPGHVLYAM-UHFFFAOYSA-N
MW304.34 g/mol
LogP-0.22
Rot. Bonds7

About 2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid

2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid (PubChem CID 174781750) has the molecular formula C13H24N2O6 and a molecular weight of 304.34 g/mol. Its IUPAC name is 2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid.

Molecular Properties

Compound Name2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
PubChem CID174781750
Molecular FormulaC13H24N2O6
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Name2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
SMILESCOC(=O)CCCC(N)C(N)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O6/c1-12(2,3)21-11(19)13(15,10(17)18)8(14)6-5-7-9(16)20-4/h8H,5-7,14-15H2,1-4H3,(H,17,18)
InChIKeyASODXSPGHVLYAM-UHFFFAOYSA-N
XLogP-0.22
TPSA141.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 174781753
1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
CID 91491713
1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
CID 10879405
2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid
CID 174424737
ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate
CID 22991096
methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate
CID 131850574
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
CID 87471363
4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate
CID 86751149
2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 151139391
(2S)-2-amino-7-methoxy-7-oxoheptanoic acid
CID 10679200
methyl 5-amino-6-oxohexanoate
CID 78438770

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid?
The IUPAC name of 2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid (CID 174781750) is 2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid.
What is the SMILES notation for 2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid?
The canonical SMILES for 2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid is COC(=O)CCCC(N)C(N)(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid?
The InChIKey is ASODXSPGHVLYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O6/c1-12(2,3)21-11(19)13(15,10(17)18)8(14)6-5-7-9(16)20-4/h8H,5-7,14-15H2,1-4H3,(H,17,18).
What are the key properties of 2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid?
2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid has a molecular weight of 304.34 g/mol, XLogP of -0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid is sourced from PubChem (CID 174781750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).