(Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride

C9H19Cl2N3O2 — CID 172867749

IUPAC(Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride
SMILESC/C(N)=N\CCC/C=C\[C@H](N)C(=O)O.Cl.Cl
InChIInChI=1S/C9H17N3O2.2ClH/c1-7(10)12-6-4-2-3-5-8(11)9(13)14;;/h3,5,8H,2,4,6,11H2,1H3,(H2,10,12)(H,13,14);2*1H/b5-3-;;/t8-;;/m0../s1
InChIKeyMTRDKYLSCWGCCK-YCXSTTGSSA-N
MW272.18 g/mol
LogP0.96
Rot. Bonds6

About (Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride

(Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride (PubChem CID 172867749) has the molecular formula C9H19Cl2N3O2 and a molecular weight of 272.18 g/mol. Its IUPAC name is (Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride.

Molecular Properties

Compound Name(Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride
PubChem CID172867749
Molecular FormulaC9H19Cl2N3O2
Molecular Weight272.18 g/mol
Exact Mass271.09
IUPAC Name(Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride
SMILESC/C(N)=N\CCC/C=C\[C@H](N)C(=O)O.Cl.Cl
InChIInChI=1S/C9H17N3O2.2ClH/c1-7(10)12-6-4-2-3-5-8(11)9(13)14;;/h3,5,8H,2,4,6,11H2,1H3,(H2,10,12)(H,13,14);2*1H/b5-3-;;/t8-;;/m0../s1
InChIKeyMTRDKYLSCWGCCK-YCXSTTGSSA-N
XLogP0.96
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-amino-7-(1-aminoethylideneamino)-4-methylhept-3-enoic acid;dihydrochloride
CID 162334607
(2R)-5-(1-aminoethylideneamino)-2-methylpentanoic acid
CID 90976628
6-(1-aminoethylideneamino)-2-methylhexanoic acid
CID 158122286
(2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid
CID 20638014
(E)-2-amino-6-trimethylsilyloxyhex-3-enoic acid
CID 19764885
(3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid
CID 57253327
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
CID 20576804
CID 20576804
4-(1-aminoethylideneamino)-2-ethylbutanoic acid
CID 145476520
5-amino-4-oxoundec-6-enoic acid
CID 173122759
(E)-2-amino-7-(1-aminoethylideneamino)-6-methylhept-5-enoic acid
CID 59074907
2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid
CID 118362424

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride?
The IUPAC name of (Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride (CID 172867749) is (Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride.
What is the SMILES notation for (Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride?
The canonical SMILES for (Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride is C/C(N)=N\CCC/C=C\[C@H](N)C(=O)O.Cl.Cl.
What is the InChIKey of (Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride?
The InChIKey is MTRDKYLSCWGCCK-YCXSTTGSSA-N. The full InChI is InChI=1S/C9H17N3O2.2ClH/c1-7(10)12-6-4-2-3-5-8(11)9(13)14;;/h3,5,8H,2,4,6,11H2,1H3,(H2,10,12)(H,13,14);2*1H/b5-3-;;/t8-;;/m0../s1.
What are the key properties of (Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride?
(Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride has a molecular weight of 272.18 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride is sourced from PubChem (CID 172867749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).