4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid

C20H28N2O5S — CID 70458977

IUPAC4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid
SMILESCCC1(C(=O)O)CSCCN1C(=O)C(C)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N2O5S/c1-3-20(19(26)27)13-28-12-11-22(20)17(23)14(2)21-16(18(24)25)10-9-15-7-5-4-6-8-15/h4-8,14,16,21H,3,9-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZRDXPRORQLOWLO-UHFFFAOYSA-N
MW408.52 g/mol
LogP1.86
Rot. Bonds9

About 4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid

4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid (PubChem CID 70458977) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid
PubChem CID70458977
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid
SMILESCCC1(C(=O)O)CSCCN1C(=O)C(C)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N2O5S/c1-3-20(19(26)27)13-28-12-11-22(20)17(23)14(2)21-16(18(24)25)10-9-15-7-5-4-6-8-15/h4-8,14,16,21H,3,9-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZRDXPRORQLOWLO-UHFFFAOYSA-N
XLogP1.86
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 87484460
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(4S)-3-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 13456357
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 87484459
ethyl 2-[[(2S)-1-(3-carboxyoxy-3-methylthiomorpholin-4-yl)-1-oxopropan-2-yl]amino]-4-(3,4-dimethoxyphenyl)butanoate
CID 70459407
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid
CID 67852679
(2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 166394164
(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965
(8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67852639
ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate
CID 70458674
(3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 67852463
(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822703

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid (CID 70458977) is 4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid is CCC1(C(=O)O)CSCCN1C(=O)C(C)NC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid?
The InChIKey is ZRDXPRORQLOWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-3-20(19(26)27)13-28-12-11-22(20)17(23)14(2)21-16(18(24)25)10-9-15-7-5-4-6-8-15/h4-8,14,16,21H,3,9-13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid?
4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid has a molecular weight of 408.52 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 70458977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).