2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene

C17H23NO4 — CID 162685353

IUPAC2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.O=C(O)CNCc1ccccc1.O=CO
InChIInChI=1S/C9H11NO2.C7H10.CH2O2/c11-9(12)7-10-6-8-4-2-1-3-5-8;1-4-6-7(3)5-2;2-1-3/h1-5,10H,6-7H2,(H,11,12);4-6H,1-2H2,3H3;1H,(H,2,3)/b;7-6-;
InChIKeyXFDRRHMMKSOQGB-IICHUWEQSA-N
MW305.37 g/mol
LogP2.87
Rot. Bonds6

About 2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene

2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene (PubChem CID 162685353) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene
PubChem CID162685353
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.O=C(O)CNCc1ccccc1.O=CO
InChIInChI=1S/C9H11NO2.C7H10.CH2O2/c11-9(12)7-10-6-8-4-2-1-3-5-8;1-4-6-7(3)5-2;2-1-3/h1-5,10H,6-7H2,(H,11,12);4-6H,1-2H2,3H3;1H,(H,2,3)/b;7-6-;
InChIKeyXFDRRHMMKSOQGB-IICHUWEQSA-N
XLogP2.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene
CID 162685389
5-(benzylamino)-4-oxopentanoic acid
CID 141297072
2-(benzylamino)-N-prop-2-enylacetamide
CID 11160015
1-(benzylamino)-3-chloropropan-2-one
CID 91104942
N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine
CID 88931064
2-[(4-hydroxyphenyl)methylamino]acetic acid;2-methylpropane
CID 163373715
(3E)-3-methylhexa-1,3,5-triene
CID 5367380
2-(benzylamino)acetohydrazide
CID 15118563
2-(benzylamino)-N,N-diethylacetamide
CID 10857021
2-[(4-butylphenyl)methylamino]acetic acid
CID 16658344
1-(benzylamino)-4,4-dimethylpentan-2-one
CID 165464983
2-[(3-methoxyphenyl)methylamino]acetic acid
CID 13236084

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene?
The IUPAC name of 2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene (CID 162685353) is 2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene.
What is the SMILES notation for 2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene?
The canonical SMILES for 2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene is C=C/C=C(/C)C=C.O=C(O)CNCc1ccccc1.O=CO.
What is the InChIKey of 2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene?
The InChIKey is XFDRRHMMKSOQGB-IICHUWEQSA-N. The full InChI is InChI=1S/C9H11NO2.C7H10.CH2O2/c11-9(12)7-10-6-8-4-2-1-3-5-8;1-4-6-7(3)5-2;2-1-3/h1-5,10H,6-7H2,(H,11,12);4-6H,1-2H2,3H3;1H,(H,2,3)/b;7-6-;.
What are the key properties of 2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene?
2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene has a molecular weight of 305.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene is sourced from PubChem (CID 162685353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).