(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid

C14H19N5O6 — CID 92977571

IUPAC(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](C(=O)O)N(C(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H19N5O6/c15-13(16)17-8-4-7-11(12(20)21)18(19(23)24)14(22)25-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,20,21)(H4,15,16,17)/t11-/m1/s1
InChIKeyBMAOZVWPPFQHLT-LLVKDONJSA-N
MW353.34 g/mol
LogP0.32
Rot. Bonds9

About (2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid

(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid (PubChem CID 92977571) has the molecular formula C14H19N5O6 and a molecular weight of 353.34 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
PubChem CID92977571
Molecular FormulaC14H19N5O6
Molecular Weight353.34 g/mol
Exact Mass353.13
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](C(=O)O)N(C(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H19N5O6/c15-13(16)17-8-4-7-11(12(20)21)18(19(23)24)14(22)25-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,20,21)(H4,15,16,17)/t11-/m1/s1
InChIKeyBMAOZVWPPFQHLT-LLVKDONJSA-N
XLogP0.32
TPSA174.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 50.32
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': 'N-nitroso', 'substructure': 'N/A'}

Analyze (2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid
CID 22637118
methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate
CID 22804618
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate
CID 54491190
[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid
CID 70558744
[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid
CID 54545009
3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid
CID 174675017
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);N-phenylnitramide
CID 174604855
(2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67631664
(2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 174681549
(2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 54002623
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid (CID 92977571) is (2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid is NC(N)=NCCC[C@H](C(=O)O)N(C(=O)OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid?
The InChIKey is BMAOZVWPPFQHLT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19N5O6/c15-13(16)17-8-4-7-11(12(20)21)18(19(23)24)14(22)25-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,20,21)(H4,15,16,17)/t11-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid?
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid has a molecular weight of 353.34 g/mol, XLogP of 0.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid is sourced from PubChem (CID 92977571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).