(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C12H17N5O4 — CID 165358818

IUPAC(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@H](N)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N5O4/c13-10(2-1-7-16-12(14)15)11(18)21-9-5-3-8(4-6-9)17(19)20/h3-6,10H,1-2,7,13H2,(H4,14,15,16)/t10-/m0/s1
InChIKeyBMWZGZCWUKYMIA-JTQLQIEISA-N
MW295.30 g/mol
LogP-0.12
Rot. Bonds7

About (4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 165358818) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is (4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID165358818
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@H](N)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N5O4/c13-10(2-1-7-16-12(14)15)11(18)21-9-5-3-8(4-6-9)17(19)20/h3-6,10H,1-2,7,13H2,(H4,14,15,16)/t10-/m0/s1
InChIKeyBMWZGZCWUKYMIA-JTQLQIEISA-N
XLogP-0.12
TPSA159.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 22811857
[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87736291
nitro (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;silver
CID 174523791
2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine
CID 89106746
2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate
CID 160706746
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
(2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid
CID 57132538
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;tris(nitric acid)
CID 86628840
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
(4-nitrophenyl) 2-propyloctanoate
CID 151106755

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of (4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 165358818) is (4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for (4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for (4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is NC(N)=NCCC[C@H](N)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is BMWZGZCWUKYMIA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N5O4/c13-10(2-1-7-16-12(14)15)11(18)21-9-5-3-8(4-6-9)17(19)20/h3-6,10H,1-2,7,13H2,(H4,14,15,16)/t10-/m0/s1.
What are the key properties of (4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 295.30 g/mol, XLogP of -0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 165358818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).