acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C9H20N4O4 — CID 175503093

IUPACacetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCC(=O)O.COC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C7H16N4O2.C2H4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10;1-2(3)4/h5H,2-4,8H2,1H3,(H4,9,10,11);1H3,(H,3,4)/t5-;/m0./s1
InChIKeyMWQZMFVPFCLPPK-JEDNCBNOSA-N
MW248.28 g/mol
LogP-1.37
Rot. Bonds5

About acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 175503093) has the molecular formula C9H20N4O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Nameacetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID175503093
Molecular FormulaC9H20N4O4
Molecular Weight248.28 g/mol
Exact Mass248.15
IUPAC Nameacetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCC(=O)O.COC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C7H16N4O2.C2H4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10;1-2(3)4/h5H,2-4,8H2,1H3,(H4,9,10,11);1H3,(H,3,4)/t5-;/m0./s1
InChIKeyMWQZMFVPFCLPPK-JEDNCBNOSA-N
XLogP-1.37
TPSA154.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
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

acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
trideuteriomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 166484368
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 175713382
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 175503093) is acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is CC(=O)O.COC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is MWQZMFVPFCLPPK-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H16N4O2.C2H4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10;1-2(3)4/h5H,2-4,8H2,1H3,(H4,9,10,11);1H3,(H,3,4)/t5-;/m0./s1.
What are the key properties of acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 248.28 g/mol, XLogP of -1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 175503093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).