(2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid

C18H31NO7S — CID 54562906

IUPAC(2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOCCOCC(CC1(C(=O)N[C@@H](CCSC)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C18H31NO7S/c1-25-8-9-26-12-13(15(20)21)11-18(6-3-4-7-18)17(24)19-14(16(22)23)5-10-27-2/h13-14H,3-12H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/t13?,14-/m0/s1
InChIKeyZRUDPFYYUPPMOW-KZUDCZAMSA-N
MW405.51 g/mol
LogP1.62
Rot. Bonds14

About (2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 54562906) has the molecular formula C18H31NO7S and a molecular weight of 405.51 g/mol. Its IUPAC name is (2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID54562906
Molecular FormulaC18H31NO7S
Molecular Weight405.51 g/mol
Exact Mass405.18
IUPAC Name(2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOCCOCC(CC1(C(=O)N[C@@H](CCSC)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C18H31NO7S/c1-25-8-9-26-12-13(15(20)21)11-18(6-3-4-7-18)17(24)19-14(16(22)23)5-10-27-2/h13-14H,3-12H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/t13?,14-/m0/s1
InChIKeyZRUDPFYYUPPMOW-KZUDCZAMSA-N
XLogP1.62
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61160012
(2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
CID 67799266
(2R)-2-[(2-amino-3-methoxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909277
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-methoxypropanoic acid
CID 113309539
trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid
CID 67920791
(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid
CID 126426793
2-[(3-ethylpiperidine-3-carbonyl)amino]-4-methoxybutanoic acid
CID 63133312
(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906195
(2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 24738018
2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid
CID 62541222
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63141298
(2R)-2-(8-azaspiro[4.5]decane-8-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid (CID 54562906) is (2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid is COCCOCC(CC1(C(=O)N[C@@H](CCSC)C(=O)O)CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZRUDPFYYUPPMOW-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H31NO7S/c1-25-8-9-26-12-13(15(20)21)11-18(6-3-4-7-18)17(24)19-14(16(22)23)5-10-27-2/h13-14H,3-12H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 405.51 g/mol, XLogP of 1.62, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 54562906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).