benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate

C20H24N4O3 — CID 57149974

IUPACbenzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@](N)(C(=O)OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H24N4O3/c21-19(22)24-13-7-12-20(23,17(25)16-10-5-2-6-11-16)18(26)27-14-15-8-3-1-4-9-15/h1-6,8-11H,7,12-14,23H2,(H4,21,22,24)/t20-/m1/s1
InChIKeyOAJNJCQSDBXYBF-HXUWFJFHSA-N
MW368.44 g/mol
LogP1.36
Rot. Bonds9

About benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate

benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate (PubChem CID 57149974) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate
PubChem CID57149974
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Namebenzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@](N)(C(=O)OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H24N4O3/c21-19(22)24-13-7-12-20(23,17(25)16-10-5-2-6-11-16)18(26)27-14-15-8-3-1-4-9-15/h1-6,8-11H,7,12-14,23H2,(H4,21,22,24)/t20-/m1/s1
InChIKeyOAJNJCQSDBXYBF-HXUWFJFHSA-N
XLogP1.36
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 22851684
(2R)-2-amino-5-(diaminomethylideneamino)-2-(naphthalene-2-carbonyl)pentanamide
CID 57091873
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate
CID 174587968
(2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid
CID 54023828
3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate
CID 18665274
benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate
CID 67379526
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate
CID 175380469
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
(2R)-2-amino-5-(diaminomethylideneamino)-2-(2-naphthalen-2-ylacetyl)pentanamide
CID 152752799
benzyl 2-amino-2-hydroxypropanoate
CID 67630480

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate (CID 57149974) is benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate is NC(N)=NCCC[C@](N)(C(=O)OCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate?
The InChIKey is OAJNJCQSDBXYBF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H24N4O3/c21-19(22)24-13-7-12-20(23,17(25)16-10-5-2-6-11-16)18(26)27-14-15-8-3-1-4-9-15/h1-6,8-11H,7,12-14,23H2,(H4,21,22,24)/t20-/m1/s1.
What are the key properties of benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate?
benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate has a molecular weight of 368.44 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 57149974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).