(2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid

C16H23NO4 — CID 119366667

IUPAC(2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
SMILESCCCCCOCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-2-3-7-10-21-12-15(18)17-14(16(19)20)11-13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10-12H2,1H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyYUECEEMQGYECBU-AWEZNQCLSA-N
MW293.36 g/mol
LogP2.01
Rot. Bonds10

About (2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid

(2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid (PubChem CID 119366667) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
PubChem CID119366667
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
SMILESCCCCCOCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-2-3-7-10-21-12-15(18)17-14(16(19)20)11-13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10-12H2,1H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyYUECEEMQGYECBU-AWEZNQCLSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid
CID 101380651
(2S)-2-[[2-(2-hydroxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 124781042
(2R)-2-[[2-(2-hydroxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 124781041
(2R)-2-[[2-(2-aminoethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 104902054
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
CID 160842704
CID 160842704
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
(2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid
CID 70490236
(2R)-3-phenyl-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096129

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid (CID 119366667) is (2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid is CCCCCOCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid?
The InChIKey is YUECEEMQGYECBU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-7-10-21-12-15(18)17-14(16(19)20)11-13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10-12H2,1H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119366667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).