5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid

C11H21N5O6 — CID 22637118

IUPAC5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N(C(CCCN=C(N)N)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C11H21N5O6/c1-11(2,3)22-10(19)15(16(20)21)7(8(17)18)5-4-6-14-9(12)13/h7H,4-6H2,1-3H3,(H,17,18)(H4,12,13,14)
InChIKeyDCUQRNAKJBVFDN-UHFFFAOYSA-N
MW319.32 g/mol
LogP-0.08
Rot. Bonds7

About 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid

5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid (PubChem CID 22637118) has the molecular formula C11H21N5O6 and a molecular weight of 319.32 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid
PubChem CID22637118
Molecular FormulaC11H21N5O6
Molecular Weight319.32 g/mol
Exact Mass319.15
IUPAC Name5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N(C(CCCN=C(N)N)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C11H21N5O6/c1-11(2,3)22-10(19)15(16(20)21)7(8(17)18)5-4-6-14-9(12)13/h7H,4-6H2,1-3H3,(H,17,18)(H4,12,13,14)
InChIKeyDCUQRNAKJBVFDN-UHFFFAOYSA-N
XLogP-0.08
TPSA174.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-0.08
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'}

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Related Compounds

tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate
CID 86733912
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
CID 91023061
2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87725299
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
(2R)-5-(diaminomethylideneamino)-2-[hydroxy(methyl)amino]pentanoic acid
CID 57242518
2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70585023
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate
CID 142254488
(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124519068
(2R)-6-(diaminomethylideneamino)-2-(diethylamino)hexanoic acid
CID 18391752
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 66575041

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid (CID 22637118) is 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid is CC(C)(C)OC(=O)N(C(CCCN=C(N)N)C(=O)O)[N+](=O)[O-].
What is the InChIKey of 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid?
The InChIKey is DCUQRNAKJBVFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O6/c1-11(2,3)22-10(19)15(16(20)21)7(8(17)18)5-4-6-14-9(12)13/h7H,4-6H2,1-3H3,(H,17,18)(H4,12,13,14).
What are the key properties of 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid?
5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid has a molecular weight of 319.32 g/mol, XLogP of -0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid is sourced from PubChem (CID 22637118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).