(Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid

C7H13N3O2 — CID 146638174

IUPAC(Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid
SMILESCCC(/C=C(\N)C(=O)O)=C(N)N
InChIInChI=1S/C7H13N3O2/c1-2-4(6(9)10)3-5(8)7(11)12/h3H,2,8-10H2,1H3,(H,11,12)/b5-3-
InChIKeyNGSCLFGVVREPJA-HYXAFXHYSA-N
MW171.20 g/mol
LogP-0.55
Rot. Bonds3

About (Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid

(Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid (PubChem CID 146638174) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is (Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid
PubChem CID146638174
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name(Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid
SMILESCCC(/C=C(\N)C(=O)O)=C(N)N
InChIInChI=1S/C7H13N3O2/c1-2-4(6(9)10)3-5(8)7(11)12/h3H,2,8-10H2,1H3,(H,11,12)/b5-3-
InChIKeyNGSCLFGVVREPJA-HYXAFXHYSA-N
XLogP-0.55
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-amino-4-oxopent-2-enoic acid
CID 45085327
4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
CID 163057960
(Z)-3-aminopent-2-enoic acid
CID 21472497
propanoic acid;urea
CID 22102181
2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 154028323
2-amino-4-ethyliminobut-2-enoic acid
CID 173228167
carbonic acid;2-methylidenebutanoic acid;hydrofluoride
CID 87502083
carbonic acid;propane
CID 87396872
(Z)-4-amino-2-methyliminohex-3-enoic acid
CID 145463357
3-amino-2-ethoxypent-2-enoic acid
CID 142666121
2-methylidenebutanoic acid;2-methylprop-2-enamide
CID 88685460
2-amino-4-imino-4-methoxybut-2-enoic acid
CID 174379959

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid?
The IUPAC name of (Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid (CID 146638174) is (Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid?
The canonical SMILES for (Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid is CCC(/C=C(\N)C(=O)O)=C(N)N.
What is the InChIKey of (Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid?
The InChIKey is NGSCLFGVVREPJA-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-2-4(6(9)10)3-5(8)7(11)12/h3H,2,8-10H2,1H3,(H,11,12)/b5-3-.
What are the key properties of (Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid?
(Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid has a molecular weight of 171.20 g/mol, XLogP of -0.55, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid is sourced from PubChem (CID 146638174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).