(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate

C16H18N2O2 — CID 57184101

IUPAC(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate
SMILESNc1cccc(COC(=O)[C@@H](N)Cc2ccccc2)c1
InChIInChI=1S/C16H18N2O2/c17-14-8-4-7-13(9-14)11-20-16(19)15(18)10-12-5-2-1-3-6-12/h1-9,15H,10-11,17-18H2/t15-/m0/s1
InChIKeyKUZPYXNMMKFSGU-HNNXBMFYSA-N
MW270.33 g/mol
LogP1.88
Rot. Bonds5

About (3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate

(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 57184101) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate
PubChem CID57184101
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate
SMILESNc1cccc(COC(=O)[C@@H](N)Cc2ccccc2)c1
InChIInChI=1S/C16H18N2O2/c17-14-8-4-7-13(9-14)11-20-16(19)15(18)10-12-5-2-1-3-6-12/h1-9,15H,10-11,17-18H2/t15-/m0/s1
InChIKeyKUZPYXNMMKFSGU-HNNXBMFYSA-N
XLogP1.88
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 61280030
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
benzyl (2S)-2-amino-3-(3-fluorophenyl)propanoate;hydrochloride
CID 90281947
2-amino-N-[(3-aminophenyl)methyl]-3-phenylpropanamide
CID 110483800
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
(2S)-2-amino-3-phenylpropanoic acid;aniline
CID 159455369
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
naphthalen-1-ylmethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 141427624
benzyl (2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoate
CID 54235669

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of (3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate (CID 57184101) is (3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for (3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for (3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate is Nc1cccc(COC(=O)[C@@H](N)Cc2ccccc2)c1.
What is the InChIKey of (3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is KUZPYXNMMKFSGU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-14-8-4-7-13(9-14)11-20-16(19)15(18)10-12-5-2-1-3-6-12/h1-9,15H,10-11,17-18H2/t15-/m0/s1.
What are the key properties of (3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate?
(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 270.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 57184101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).