(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride

C7H16ClN5O4 — CID 170844430

IUPAC(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
SMILESCN[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)O.Cl
InChIInChI=1S/C7H15N5O4.ClH/c1-9-5(6(13)14)3-2-4-10-7(8)11-12(15)16;/h5,9H,2-4H2,1H3,(H,13,14)(H3,8,10,11);1H/t5-;/m0./s1
InChIKeyBKTGSAZMZMPIHP-JEDNCBNOSA-N
MW269.69 g/mol
LogP-1.04
Rot. Bonds7

About (2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride

(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride (PubChem CID 170844430) has the molecular formula C7H16ClN5O4 and a molecular weight of 269.69 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
PubChem CID170844430
Molecular FormulaC7H16ClN5O4
Molecular Weight269.69 g/mol
Exact Mass269.09
IUPAC Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
SMILESCN[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)O.Cl
InChIInChI=1S/C7H15N5O4.ClH/c1-9-5(6(13)14)3-2-4-10-7(8)11-12(15)16;/h5,9H,2-4H2,1H3,(H,13,14)(H3,8,10,11);1H/t5-;/m0./s1
InChIKeyBKTGSAZMZMPIHP-JEDNCBNOSA-N
XLogP-1.04
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 5-1.04
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
(2R)-5-(diaminomethylideneamino)-2-nitramidopentanoic acid
CID 44593755
5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid
CID 22637115
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid
CID 90788325
5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
CID 162466097
CID 162466097
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride?
The IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride (CID 170844430) is (2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride?
The canonical SMILES for (2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride is CN[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)O.Cl.
What is the InChIKey of (2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride?
The InChIKey is BKTGSAZMZMPIHP-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H15N5O4.ClH/c1-9-5(6(13)14)3-2-4-10-7(8)11-12(15)16;/h5,9H,2-4H2,1H3,(H,13,14)(H3,8,10,11);1H/t5-;/m0./s1.
What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride?
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride has a molecular weight of 269.69 g/mol, XLogP of -1.04, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride is sourced from PubChem (CID 170844430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).