(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid

C24H36N2O6 — CID 67852387

IUPAC(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCCOCCCC[C@H]1C(=O)O
InChIInChI=1S/C24H36N2O6/c1-3-32-24(30)20(14-13-19-10-5-4-6-11-19)25-18(2)22(27)26-15-9-17-31-16-8-7-12-21(26)23(28)29/h4-6,10-11,18,20-21,25H,3,7-9,12-17H2,1-2H3,(H,28,29)/t18-,20?,21-/m0/s1
InChIKeyPSOUVLMVBXWCHF-QJQMAANRSA-N
MW448.56 g/mol
LogP2.40
Rot. Bonds9

About (6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid

(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid (PubChem CID 67852387) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol. Its IUPAC name is (6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid
PubChem CID67852387
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Name(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCCOCCCC[C@H]1C(=O)O
InChIInChI=1S/C24H36N2O6/c1-3-32-24(30)20(14-13-19-10-5-4-6-11-19)25-18(2)22(27)26-15-9-17-31-16-8-7-12-21(26)23(28)29/h4-6,10-11,18,20-21,25H,3,7-9,12-17H2,1-2H3,(H,28,29)/t18-,20?,21-/m0/s1
InChIKeyPSOUVLMVBXWCHF-QJQMAANRSA-N
XLogP2.40
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(Z)-but-2-enedioic acid;bis((2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid)
CID 66649424
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 5388961
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;piperazine-2,3-dione
CID 70097361
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid
CID 67852453
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175673964
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146
(9S)-8-[2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-8-azaspiro[4.5]decane-9-carboxylic acid
CID 18655018
(3S)-3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71586731
ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde
CID 158231708

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid?
The IUPAC name of (6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid (CID 67852387) is (6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid.
What is the SMILES notation for (6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid?
The canonical SMILES for (6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCCOCCCC[C@H]1C(=O)O.
What is the InChIKey of (6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid?
The InChIKey is PSOUVLMVBXWCHF-QJQMAANRSA-N. The full InChI is InChI=1S/C24H36N2O6/c1-3-32-24(30)20(14-13-19-10-5-4-6-11-19)25-18(2)22(27)26-15-9-17-31-16-8-7-12-21(26)23(28)29/h4-6,10-11,18,20-21,25H,3,7-9,12-17H2,1-2H3,(H,28,29)/t18-,20?,21-/m0/s1.
What are the key properties of (6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid?
(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid has a molecular weight of 448.56 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid is sourced from PubChem (CID 67852387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).