(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid

C12H27N5O4 — CID 87963131

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid
SMILESCCC(N)(CC)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N4O2.C6H13NO2/c7-4(5(11)12)2-1-3-10-6(8)9;1-3-6(7,4-2)5(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3-4,7H2,1-2H3,(H,8,9)/t4-;/m0./s1
InChIKeyKCYXXMJOYGTIHV-WCCKRBBISA-N
MW305.38 g/mol
LogP-0.96
Rot. Bonds8

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid (PubChem CID 87963131) has the molecular formula C12H27N5O4 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid
PubChem CID87963131
Molecular FormulaC12H27N5O4
Molecular Weight305.38 g/mol
Exact Mass305.21
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid
SMILESCCC(N)(CC)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N4O2.C6H13NO2/c7-4(5(11)12)2-1-3-10-6(8)9;1-3-6(7,4-2)5(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3-4,7H2,1-2H3,(H,8,9)/t4-;/m0./s1
InChIKeyKCYXXMJOYGTIHV-WCCKRBBISA-N
XLogP-0.96
TPSA191.04 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.38
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid (CID 87963131) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid is CCC(N)(CC)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid?
The InChIKey is KCYXXMJOYGTIHV-WCCKRBBISA-N. The full InChI is InChI=1S/C6H14N4O2.C6H13NO2/c7-4(5(11)12)2-1-3-10-6(8)9;1-3-6(7,4-2)5(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3-4,7H2,1-2H3,(H,8,9)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid has a molecular weight of 305.38 g/mol, XLogP of -0.96, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid is sourced from PubChem (CID 87963131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).