(E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid

C8H13NO4 — CID 146012830

IUPAC(E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid
SMILESCOC(=O)/C=C/CC[C@H](N)C(=O)O
InChIInChI=1S/C8H13NO4/c1-13-7(10)5-3-2-4-6(9)8(11)12/h3,5-6H,2,4,9H2,1H3,(H,11,12)/b5-3+/t6-/m0/s1
InChIKeyZPBRRTMZDVCUPA-QVQDZQDPSA-N
MW187.20 g/mol
LogP-0.09
Rot. Bonds5

About (E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid

(E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid (PubChem CID 146012830) has the molecular formula C8H13NO4 and a molecular weight of 187.20 g/mol. Its IUPAC name is (E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid
PubChem CID146012830
Molecular FormulaC8H13NO4
Molecular Weight187.20 g/mol
Exact Mass187.08
IUPAC Name(E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid
SMILESCOC(=O)/C=C/CC[C@H](N)C(=O)O
InChIInChI=1S/C8H13NO4/c1-13-7(10)5-3-2-4-6(9)8(11)12/h3,5-6H,2,4,9H2,1H3,(H,11,12)/b5-3+/t6-/m0/s1
InChIKeyZPBRRTMZDVCUPA-QVQDZQDPSA-N
XLogP-0.09
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (Z,6S)-6-aminohept-2-enedioate
CID 152821933
(E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid
CID 146349443
2-aminohept-5-enoic acid
CID 54178727
2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid
CID 145267692
dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
CID 15695640
methyl (E)-7-hydroxyoct-2-enoate
CID 11062875
methyl (Z)-5-iodopent-2-enoate
CID 101257877
methyl (E)-6-oxohex-2-enoate
CID 11804854
methyl (E)-5-methoxypent-2-enoate
CID 11116178
methyl hex-2-enoate;zinc
CID 173338317
methyl (E)-hept-2-enoate
CID 5368087
dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate
CID 11783565

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid?
The IUPAC name of (E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid (CID 146012830) is (E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid.
What is the SMILES notation for (E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid?
The canonical SMILES for (E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid is COC(=O)/C=C/CC[C@H](N)C(=O)O.
What is the InChIKey of (E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid?
The InChIKey is ZPBRRTMZDVCUPA-QVQDZQDPSA-N. The full InChI is InChI=1S/C8H13NO4/c1-13-7(10)5-3-2-4-6(9)8(11)12/h3,5-6H,2,4,9H2,1H3,(H,11,12)/b5-3+/t6-/m0/s1.
What are the key properties of (E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid?
(E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid has a molecular weight of 187.20 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid is sourced from PubChem (CID 146012830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).