3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride

C9H21ClN4O4 — CID 90331954

IUPAC3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride
SMILESCl.NC(N)=NCCC[C@H](N)C(=O)OCCC(O)O
InChIInChI=1S/C9H20N4O4.ClH/c10-6(2-1-4-13-9(11)12)8(16)17-5-3-7(14)15;/h6-7,14-15H,1-5,10H2,(H4,11,12,13);1H/t6-;/m0./s1
InChIKeyLPZDTMJZFMLFHX-RGMNGODLSA-N
MW284.74 g/mol
LogP-1.97
Rot. Bonds8

About 3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride

3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride (PubChem CID 90331954) has the molecular formula C9H21ClN4O4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride.

Molecular Properties

Compound Name3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride
PubChem CID90331954
Molecular FormulaC9H21ClN4O4
Molecular Weight284.74 g/mol
Exact Mass284.13
IUPAC Name3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride
SMILESCl.NC(N)=NCCC[C@H](N)C(=O)OCCC(O)O
InChIInChI=1S/C9H20N4O4.ClH/c10-6(2-1-4-13-9(11)12)8(16)17-5-3-7(14)15;/h6-7,14-15H,1-5,10H2,(H4,11,12,13);1H/t6-;/m0./s1
InChIKeyLPZDTMJZFMLFHX-RGMNGODLSA-N
XLogP-1.97
TPSA157.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 88622892
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162085050
trideuteriomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 166484368
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 66575041
amino 2-amino-6-(diaminomethylideneamino)hexanoate
CID 174392232
(diamino(114C)methylideneamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54219477

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride?
The IUPAC name of 3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride (CID 90331954) is 3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride.
What is the SMILES notation for 3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride?
The canonical SMILES for 3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride is Cl.NC(N)=NCCC[C@H](N)C(=O)OCCC(O)O.
What is the InChIKey of 3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride?
The InChIKey is LPZDTMJZFMLFHX-RGMNGODLSA-N. The full InChI is InChI=1S/C9H20N4O4.ClH/c10-6(2-1-4-13-9(11)12)8(16)17-5-3-7(14)15;/h6-7,14-15H,1-5,10H2,(H4,11,12,13);1H/t6-;/m0./s1.
What are the key properties of 3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride?
3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride has a molecular weight of 284.74 g/mol, XLogP of -1.97, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride is sourced from PubChem (CID 90331954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).