methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate

C11H12N2O2 — CID 123478698

IUPACmethyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate
SMILES[C-]#[N+]c1ccc(C[C@H](N)C(=O)OC)cc1
InChIInChI=1S/C11H12N2O2/c1-13-9-5-3-8(4-6-9)7-10(12)11(14)15-2/h3-6,10H,7,12H2,2H3/t10-/m0/s1
InChIKeyXTCFKYKUCJEFTB-JTQLQIEISA-N
MW204.23 g/mol
LogP1.28
Rot. Bonds3

About methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate

methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate (PubChem CID 123478698) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate
PubChem CID123478698
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namemethyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate
SMILES[C-]#[N+]c1ccc(C[C@H](N)C(=O)OC)cc1
InChIInChI=1S/C11H12N2O2/c1-13-9-5-3-8(4-6-9)7-10(12)11(14)15-2/h3-6,10H,7,12H2,2H3/t10-/m0/s1
InChIKeyXTCFKYKUCJEFTB-JTQLQIEISA-N
XLogP1.28
TPSA56.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-4-(4-isocyanophenyl)butan-2-one
CID 59654119
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate
CID 170568291
methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate
CID 87405102

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate (CID 123478698) is methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate is [C-]#[N+]c1ccc(C[C@H](N)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate?
The InChIKey is XTCFKYKUCJEFTB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12N2O2/c1-13-9-5-3-8(4-6-9)7-10(12)11(14)15-2/h3-6,10H,7,12H2,2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate?
methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate has a molecular weight of 204.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate is sourced from PubChem (CID 123478698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).