methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride

C14H21ClN4O3 — CID 133109165

IUPACmethyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
SMILESCOC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1ccccc1.Cl
InChIInChI=1S/C14H20N4O3.ClH/c1-21-13(20)11(8-5-9-17-14(15)16)18-12(19)10-6-3-2-4-7-10;/h2-4,6-7,11H,5,8-9H2,1H3,(H,18,19)(H4,15,16,17);1H/t11-;/m1./s1
InChIKeyMMZBVARFMVSTCT-RFVHGSKJSA-N
MW328.80 g/mol
LogP0.43
Rot. Bonds7

About methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride

methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride (PubChem CID 133109165) has the molecular formula C14H21ClN4O3 and a molecular weight of 328.80 g/mol. Its IUPAC name is methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
PubChem CID133109165
Molecular FormulaC14H21ClN4O3
Molecular Weight328.80 g/mol
Exact Mass328.13
IUPAC Namemethyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
SMILESCOC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1ccccc1.Cl
InChIInChI=1S/C14H20N4O3.ClH/c1-21-13(20)11(8-5-9-17-14(15)16)18-12(19)10-6-3-2-4-7-10;/h2-4,6-7,11H,5,8-9H2,1H3,(H,18,19)(H4,15,16,17);1H/t11-;/m1./s1
InChIKeyMMZBVARFMVSTCT-RFVHGSKJSA-N
XLogP0.43
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate
CID 10281988
[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid
CID 134142089
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949
methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 101393806
naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 70523890
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide
CID 10184880
(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
CID 66595285
N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride?
The IUPAC name of methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride (CID 133109165) is methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride.
What is the SMILES notation for methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride?
The canonical SMILES for methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride is COC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1ccccc1.Cl.
What is the InChIKey of methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride?
The InChIKey is MMZBVARFMVSTCT-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H20N4O3.ClH/c1-21-13(20)11(8-5-9-17-14(15)16)18-12(19)10-6-3-2-4-7-10;/h2-4,6-7,11H,5,8-9H2,1H3,(H,18,19)(H4,15,16,17);1H/t11-;/m1./s1.
What are the key properties of methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride?
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride is sourced from PubChem (CID 133109165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).