methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate

C15H22N2O4 — CID 174533776

IUPACmethyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate
SMILESCCCCOC(=O)Nc1cccc(CC(N)C(=O)OC)c1
InChIInChI=1S/C15H22N2O4/c1-3-4-8-21-15(19)17-12-7-5-6-11(9-12)10-13(16)14(18)20-2/h5-7,9,13H,3-4,8,10,16H2,1-2H3,(H,17,19)
InChIKeyVULKRKVLWVMUFO-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.08
Rot. Bonds7

About methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate

methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate (PubChem CID 174533776) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate
PubChem CID174533776
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate
SMILESCCCCOC(=O)Nc1cccc(CC(N)C(=O)OC)c1
InChIInChI=1S/C15H22N2O4/c1-3-4-8-21-15(19)17-12-7-5-6-11(9-12)10-13(16)14(18)20-2/h5-7,9,13H,3-4,8,10,16H2,1-2H3,(H,17,19)
InChIKeyVULKRKVLWVMUFO-UHFFFAOYSA-N
XLogP2.08
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(butoxycarbonylamino)phenyl]acetic acid
CID 70264268
methyl 2-amino-3-(3-pentoxyphenyl)propanoate
CID 170883873
3-(butoxycarbonylamino)benzoic acid
CID 70253445
propyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309364
butyl (2R)-2-amino-3-(3-fluorophenyl)propanoate
CID 118369971
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
dodecyl N-phenylcarbamate
CID 521818
4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953083

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate (CID 174533776) is methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate is CCCCOC(=O)Nc1cccc(CC(N)C(=O)OC)c1.
What is the InChIKey of methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate?
The InChIKey is VULKRKVLWVMUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-4-8-21-15(19)17-12-7-5-6-11(9-12)10-13(16)14(18)20-2/h5-7,9,13H,3-4,8,10,16H2,1-2H3,(H,17,19).
What are the key properties of methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate?
methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate has a molecular weight of 294.35 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate is sourced from PubChem (CID 174533776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).