2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate

C18H20N2O3 — CID 70501076

IUPAC2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCCNC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O3/c19-16(13-14-7-3-1-4-8-14)18(22)23-12-11-20-17(21)15-9-5-2-6-10-15/h1-10,16H,11-13,19H2,(H,20,21)/t16-/m0/s1
InChIKeyDSXIDOQFMMPRDU-INIZCTEOSA-N
MW312.37 g/mol
LogP1.53
Rot. Bonds7

About 2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate

2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 70501076) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate
PubChem CID70501076
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCCNC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O3/c19-16(13-14-7-3-1-4-8-14)18(22)23-12-11-20-17(21)15-9-5-2-6-10-15/h1-10,16H,11-13,19H2,(H,20,21)/t16-/m0/s1
InChIKeyDSXIDOQFMMPRDU-INIZCTEOSA-N
XLogP1.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate
CID 70083111
2-bromoethyl (2S)-2-amino-3-phenylpropanoate
CID 14217156
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
N-[2-[(2-amino-3-phenylpropanoyl)amino]ethyl]-4-methylbenzamide
CID 119299595
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-4-methylbenzamide;hydrochloride
CID 119299589
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673

Frequently Asked Questions

What is the IUPAC name of 2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate (CID 70501076) is 2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OCCNC(=O)c1ccccc1.
What is the InChIKey of 2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is DSXIDOQFMMPRDU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O3/c19-16(13-14-7-3-1-4-8-14)18(22)23-12-11-20-17(21)15-9-5-2-6-10-15/h1-10,16H,11-13,19H2,(H,20,21)/t16-/m0/s1.
What are the key properties of 2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate?
2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 312.37 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamidoethyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 70501076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).