[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid

C12H19BN4O3 — CID 134142089

IUPAC[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccccc1)B(O)O
InChIInChI=1S/C12H19BN4O3/c14-12(15)16-8-4-7-10(13(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10,19-20H,4,7-8H2,(H,17,18)(H4,14,15,16)/t10-/m0/s1
InChIKeyVIPWDNZGGXPWPZ-JTQLQIEISA-N
MW278.12 g/mol
LogP-1.15
Rot. Bonds7

About [(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid

[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid (PubChem CID 134142089) has the molecular formula C12H19BN4O3 and a molecular weight of 278.12 g/mol. Its IUPAC name is [(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid
PubChem CID134142089
Molecular FormulaC12H19BN4O3
Molecular Weight278.12 g/mol
Exact Mass278.16
IUPAC Name[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccccc1)B(O)O
InChIInChI=1S/C12H19BN4O3/c14-12(15)16-8-4-7-10(13(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10,19-20H,4,7-8H2,(H,17,18)(H4,14,15,16)/t10-/m0/s1
InChIKeyVIPWDNZGGXPWPZ-JTQLQIEISA-N
XLogP-1.15
TPSA133.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride
CID 18665497
[(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665501
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
[4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid
CID 67705375
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949
[(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
CID 152750309
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684
(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
CID 66595285

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid?
The IUPAC name of [(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid (CID 134142089) is [(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid.
What is the SMILES notation for [(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid?
The canonical SMILES for [(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid is NC(N)=NCCC[C@H](NC(=O)c1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid?
The InChIKey is VIPWDNZGGXPWPZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19BN4O3/c14-12(15)16-8-4-7-10(13(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10,19-20H,4,7-8H2,(H,17,18)(H4,14,15,16)/t10-/m0/s1.
What are the key properties of [(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid?
[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid has a molecular weight of 278.12 g/mol, XLogP of -1.15, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid is sourced from PubChem (CID 134142089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).