acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide

C14H22N6O5 — CID 22811857

IUPACacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
SMILESCC(=O)O.NC(N)=NCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N6O3.C2H4O2/c13-10(2-1-7-16-12(14)15)11(19)17-8-3-5-9(6-4-8)18(20)21;1-2(3)4/h3-6,10H,1-2,7,13H2,(H,17,19)(H4,14,15,16);1H3,(H,3,4)/t10-;/m0./s1
InChIKeyQBFZKKFWBVFQSE-PPHPATTJSA-N
MW354.37 g/mol
LogP0.01
Rot. Bonds7

About acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide

acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide (PubChem CID 22811857) has the molecular formula C14H22N6O5 and a molecular weight of 354.37 g/mol. Its IUPAC name is acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide.

Molecular Properties

Compound Nameacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
PubChem CID22811857
Molecular FormulaC14H22N6O5
Molecular Weight354.37 g/mol
Exact Mass354.17
IUPAC Nameacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
SMILESCC(=O)O.NC(N)=NCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N6O3.C2H4O2/c13-10(2-1-7-16-12(14)15)11(19)17-8-3-5-9(6-4-8)18(20)21;1-2(3)4/h3-6,10H,1-2,7,13H2,(H,17,19)(H4,14,15,16);1H3,(H,3,4)/t10-;/m0./s1
InChIKeyQBFZKKFWBVFQSE-PPHPATTJSA-N
XLogP0.01
TPSA199.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.01
H-Bond Donors ≤ 55
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

(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490
(4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 14853363
(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
CID 71334063
(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165358818
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-(ethylsulfonylamino)pentanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide
CID 67923311
2-amino-N-(4-nitrophenyl)butanediamide
CID 54928056
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 67651678
2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 91895898
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate
CID 54491190

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?
The IUPAC name of acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide (CID 22811857) is acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide.
What is the SMILES notation for acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?
The canonical SMILES for acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide is CC(=O)O.NC(N)=NCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?
The InChIKey is QBFZKKFWBVFQSE-PPHPATTJSA-N. The full InChI is InChI=1S/C12H18N6O3.C2H4O2/c13-10(2-1-7-16-12(14)15)11(19)17-8-3-5-9(6-4-8)18(20)21;1-2(3)4/h3-6,10H,1-2,7,13H2,(H,17,19)(H4,14,15,16);1H3,(H,3,4)/t10-;/m0./s1.
What are the key properties of acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide has a molecular weight of 354.37 g/mol, XLogP of 0.01, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide is sourced from PubChem (CID 22811857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).