(2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid

C17H26N2O5 — CID 56645626

IUPAC(2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid
SMILESCC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)NCCOCCO
InChIInChI=1S/C17H26N2O5/c1-13(18-7-9-24-10-8-20)11-16(21)19-15(17(22)23)12-14-5-3-2-4-6-14/h2-6,13,15,18,20H,7-12H2,1H3,(H,19,21)(H,22,23)/t13?,15-/m0/s1
InChIKeyATMNSESIDPTQKU-WUJWULDRSA-N
MW338.40 g/mol
LogP0.18
Rot. Bonds12

About (2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid

(2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid (PubChem CID 56645626) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid
PubChem CID56645626
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name(2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid
SMILESCC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)NCCOCCO
InChIInChI=1S/C17H26N2O5/c1-13(18-7-9-24-10-8-20)11-16(21)19-15(17(22)23)12-14-5-3-2-4-6-14/h2-6,13,15,18,20H,7-12H2,1H3,(H,19,21)(H,22,23)/t13?,15-/m0/s1
InChIKeyATMNSESIDPTQKU-WUJWULDRSA-N
XLogP0.18
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(2-hydroxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 124781042
(2R)-2-[[2-(2-hydroxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 124781041
2-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanoic acid
CID 67284187
methyl 3-[2-(2-hydroxyethoxy)ethylamino]-4-phenylbutanoate
CID 82351193
2-(3-methylhexanoylamino)-3-phenylpropanoic acid
CID 119165826
(2R)-3-phenyl-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096129
(2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 104902040
(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 79280917
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 67821548
3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide
CID 142830946
(2R)-2-[[2-(2-aminoethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 104902054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid (CID 56645626) is (2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid is CC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)NCCOCCO.
What is the InChIKey of (2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid?
The InChIKey is ATMNSESIDPTQKU-WUJWULDRSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-13(18-7-9-24-10-8-20)11-16(21)19-15(17(22)23)12-14-5-3-2-4-6-14/h2-6,13,15,18,20H,7-12H2,1H3,(H,19,21)(H,22,23)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid?
(2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid has a molecular weight of 338.40 g/mol, XLogP of 0.18, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-(2-hydroxyethoxy)ethylamino]butanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 56645626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).