(2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid

C7H15N5O4 — CID 54298748

IUPAC(2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid
SMILESCC(CN=C(N)N)C[C@H](N[N+](=O)[O-])C(=O)O
InChIInChI=1S/C7H15N5O4/c1-4(3-10-7(8)9)2-5(6(13)14)11-12(15)16/h4-5,11H,2-3H2,1H3,(H,13,14)(H4,8,9,10)/t4?,5-/m0/s1
InChIKeySCRAASIOMMISAH-AKGZTFGVSA-N
MW233.23 g/mol
LogP-1.48
Rot. Bonds7

About (2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid

(2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid (PubChem CID 54298748) has the molecular formula C7H15N5O4 and a molecular weight of 233.23 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid
PubChem CID54298748
Molecular FormulaC7H15N5O4
Molecular Weight233.23 g/mol
Exact Mass233.11
IUPAC Name(2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid
SMILESCC(CN=C(N)N)C[C@H](N[N+](=O)[O-])C(=O)O
InChIInChI=1S/C7H15N5O4/c1-4(3-10-7(8)9)2-5(6(13)14)11-12(15)16/h4-5,11H,2-3H2,1H3,(H,13,14)(H4,8,9,10)/t4?,5-/m0/s1
InChIKeySCRAASIOMMISAH-AKGZTFGVSA-N
XLogP-1.48
TPSA156.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid
CID 90787116
(2R)-5-(diaminomethylideneamino)-2-nitramidopentanoic acid
CID 44593755
5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane
CID 22928527
methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride
CID 18601581
3-hydroxy-2-nitramidopropanoic acid
CID 174359064
2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid
CID 166597384
tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
CID 91023061
3-(diaminomethylideneamino)-2-methylpropanoic acid;ethane;methane;N-methylmethanamine
CID 160941583
ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate
CID 22840792
(2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid
CID 174652219
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid (CID 54298748) is (2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid is CC(CN=C(N)N)C[C@H](N[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid?
The InChIKey is SCRAASIOMMISAH-AKGZTFGVSA-N. The full InChI is InChI=1S/C7H15N5O4/c1-4(3-10-7(8)9)2-5(6(13)14)11-12(15)16/h4-5,11H,2-3H2,1H3,(H,13,14)(H4,8,9,10)/t4?,5-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid?
(2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid has a molecular weight of 233.23 g/mol, XLogP of -1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid is sourced from PubChem (CID 54298748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).