(2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate

C13H18N4O3 — CID 7005101

IUPAC(2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate
SMILESNC(N)=[NH+]CCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1
InChIKeyRSYYQCDERUOEFI-SNVBAGLBSA-N
MW278.31 g/mol
LogP-3.33
Rot. Bonds7

About (2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate

(2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate (PubChem CID 7005101) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate.

Molecular Properties

Compound Name(2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate
PubChem CID7005101
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate
SMILESNC(N)=[NH+]CCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1
InChIKeyRSYYQCDERUOEFI-SNVBAGLBSA-N
XLogP-3.33
TPSA135.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-3.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(2S)-5-azaniumyl-2-benzamidopentanoate
CID 7016390
N-[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]benzamide
CID 121216577
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
[(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium
CID 140656423
bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)
CID 70358108
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
(2R)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
CID 2369526
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
methyl (2S)-2-benzamidopropanoate
CID 6364617
5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate
CID 44661856
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate?
The IUPAC name of (2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate (CID 7005101) is (2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate.
What is the SMILES notation for (2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate?
The canonical SMILES for (2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate is NC(N)=[NH+]CCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate?
The InChIKey is RSYYQCDERUOEFI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate?
(2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate has a molecular weight of 278.31 g/mol, XLogP of -3.33, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate is sourced from PubChem (CID 7005101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).