2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C12H17N7O2 — CID 67900602

IUPAC2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@H](N)C(=O)Oc1cccc2n[nH]nc12
InChIInChI=1S/C12H17N7O2/c13-7(3-2-6-16-12(14)15)11(20)21-9-5-1-4-8-10(9)18-19-17-8/h1,4-5,7H,2-3,6,13H2,(H4,14,15,16)(H,17,18,19)/t7-/m0/s1
InChIKeySYCQNWBNFRIFEL-ZETCQYMHSA-N
MW291.31 g/mol
LogP-0.76
Rot. Bonds6

About 2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 67900602) has the molecular formula C12H17N7O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID67900602
Molecular FormulaC12H17N7O2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@H](N)C(=O)Oc1cccc2n[nH]nc12
InChIInChI=1S/C12H17N7O2/c13-7(3-2-6-16-12(14)15)11(20)21-9-5-1-4-8-10(9)18-19-17-8/h1,4-5,7H,2-3,6,13H2,(H4,14,15,16)(H,17,18,19)/t7-/m0/s1
InChIKeySYCQNWBNFRIFEL-ZETCQYMHSA-N
XLogP-0.76
TPSA158.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate
CID 122616864
bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 177473682
1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 175542389
2-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
CID 46937165
2-(4-amino-5-oxo-5-pyrimidin-2-ylpentyl)guanidine
CID 175118593
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165358818
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87736291
acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 175503093
bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate
CID 87758503

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of 2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 67900602) is 2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for 2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for 2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is NC(N)=NCCC[C@H](N)C(=O)Oc1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is SYCQNWBNFRIFEL-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17N7O2/c13-7(3-2-6-16-12(14)15)11(20)21-9-5-1-4-8-10(9)18-19-17-8/h1,4-5,7H,2-3,6,13H2,(H4,14,15,16)(H,17,18,19)/t7-/m0/s1.
What are the key properties of 2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 291.31 g/mol, XLogP of -0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 67900602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).