(2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid

C17H25N3O5 — CID 139990554

IUPAC(2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid
SMILESCCOC(=O)c1ccccc1NC(=O)CN[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C17H25N3O5/c1-2-25-17(24)12-7-3-4-8-13(12)20-15(21)11-19-14(16(22)23)9-5-6-10-18/h3-4,7-8,14,19H,2,5-6,9-11,18H2,1H3,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyPIIMHSRNKLWFLL-AWEZNQCLSA-N
MW351.40 g/mol
LogP0.97
Rot. Bonds11

About (2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid (PubChem CID 139990554) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid
PubChem CID139990554
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid
SMILESCCOC(=O)c1ccccc1NC(=O)CN[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C17H25N3O5/c1-2-25-17(24)12-7-3-4-8-13(12)20-15(21)11-19-14(16(22)23)9-5-6-10-18/h3-4,7-8,14,19H,2,5-6,9-11,18H2,1H3,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyPIIMHSRNKLWFLL-AWEZNQCLSA-N
XLogP0.97
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid with MolForge

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Related Compounds

ethyl 2-(propanoylamino)benzoate
CID 4190428
2-[2-(2-ethoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 60662085
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]benzoate
CID 18929196
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
ethyl 2-[[2-(methanesulfonamido)acetyl]amino]benzoate
CID 113001765
ethyl 2-[[2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 42069343
ethyl 2-[[2-[1-(2,5-dimethylphenyl)ethylamino]acetyl]amino]benzoate
CID 17490390
ethyl 2-(5-bromopentanoylamino)benzoate
CID 103601672
ethyl 2-[(2-methyl-3-phenylpropanoyl)amino]benzoate
CID 110356214
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
ethyl 2-[[2-[(2R)-2-(carbamoylamino)-4-methylpentanoyl]oxyacetyl]amino]benzoate
CID 7990905

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid (CID 139990554) is (2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid is CCOC(=O)c1ccccc1NC(=O)CN[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid?
The InChIKey is PIIMHSRNKLWFLL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-2-25-17(24)12-7-3-4-8-13(12)20-15(21)11-19-14(16(22)23)9-5-6-10-18/h3-4,7-8,14,19H,2,5-6,9-11,18H2,1H3,(H,20,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid?
(2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid has a molecular weight of 351.40 g/mol, XLogP of 0.97, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]amino]hexanoic acid is sourced from PubChem (CID 139990554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).