(2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate

C16H26N4O4 — CID 66999238

IUPAC(2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
SMILESCOCCN/C(N)=N/CC[C@H](N)C(=O)OCc1ccccc1OC
InChIInChI=1S/C16H26N4O4/c1-22-10-9-20-16(18)19-8-7-13(17)15(21)24-11-12-5-3-4-6-14(12)23-2/h3-6,13H,7-11,17H2,1-2H3,(H3,18,19,20)/t13-/m0/s1
InChIKeyMHFMXIJKVCRRTL-ZDUSSCGKSA-N
MW338.41 g/mol
LogP0.01
Rot. Bonds10

About (2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate

(2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate (PubChem CID 66999238) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
PubChem CID66999238
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name(2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
SMILESCOCCN/C(N)=N/CC[C@H](N)C(=O)OCc1ccccc1OC
InChIInChI=1S/C16H26N4O4/c1-22-10-9-20-16(18)19-8-7-13(17)15(21)24-11-12-5-3-4-6-14(12)23-2/h3-6,13H,7-11,17H2,1-2H3,(H3,18,19,20)/t13-/m0/s1
InChIKeyMHFMXIJKVCRRTL-ZDUSSCGKSA-N
XLogP0.01
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.01
H-Bond Donors ≤ 53
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'}

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Related Compounds

butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 72796651
propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 73080289
2-amino-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]pentanamide
CID 106260897
2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 75419036
(2S)-2-amino-5-[[amino-(2-methoxyethylamino)methylidene]amino]-N-methylpentanamide
CID 11160923
1-[2-(2-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 103646263
N'-(2-methoxyethyl)-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 44996618
2-N-(2-methoxyethyl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132921
N-(3-aminobutyl)-2-(2-methoxyphenyl)acetamide;hydrochloride
CID 75369473
(2S)-2-amino-5-[[amino-(2-methoxyethylamino)methylidene]amino]-N-methylsulfonylpentanamide
CID 122382582
(2-methoxyphenyl)methyl 2-methylpentanoate
CID 78842249
2-amino-N-[2-(2-methoxyphenyl)ethyl]pentanamide
CID 113228128

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate?
The IUPAC name of (2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate (CID 66999238) is (2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate.
What is the SMILES notation for (2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate?
The canonical SMILES for (2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate is COCCN/C(N)=N/CC[C@H](N)C(=O)OCc1ccccc1OC.
What is the InChIKey of (2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate?
The InChIKey is MHFMXIJKVCRRTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-22-10-9-20-16(18)19-8-7-13(17)15(21)24-11-12-5-3-4-6-14(12)23-2/h3-6,13H,7-11,17H2,1-2H3,(H3,18,19,20)/t13-/m0/s1.
What are the key properties of (2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate?
(2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate has a molecular weight of 338.41 g/mol, XLogP of 0.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate is sourced from PubChem (CID 66999238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).