(2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid

C18H26N2O4S2 — CID 10572957

IUPAC(2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid
SMILESCC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccsc2)C(=O)O)CCCC1
InChIInChI=1S/C18H26N2O4S2/c1-11(2)14(25)15(21)20-18(6-3-4-7-18)17(24)19-13(16(22)23)9-12-5-8-26-10-12/h5,8,10-11,13-14,25H,3-4,6-7,9H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/t13-,14-/m0/s1
InChIKeyTUWQAGCMBHOIOC-KBPBESRZSA-N
MW398.55 g/mol
LogP2.24
Rot. Bonds8

About (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid

(2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid (PubChem CID 10572957) has the molecular formula C18H26N2O4S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid
PubChem CID10572957
Molecular FormulaC18H26N2O4S2
Molecular Weight398.55 g/mol
Exact Mass398.13
IUPAC Name(2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid
SMILESCC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccsc2)C(=O)O)CCCC1
InChIInChI=1S/C18H26N2O4S2/c1-11(2)14(25)15(21)20-18(6-3-4-7-18)17(24)19-13(16(22)23)9-12-5-8-26-10-12/h5,8,10-11,13-14,25H,3-4,6-7,9H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/t13-,14-/m0/s1
InChIKeyTUWQAGCMBHOIOC-KBPBESRZSA-N
XLogP2.24
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid?
The IUPAC name of (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid (CID 10572957) is (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid is CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccsc2)C(=O)O)CCCC1.
What is the InChIKey of (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid?
The InChIKey is TUWQAGCMBHOIOC-KBPBESRZSA-N. The full InChI is InChI=1S/C18H26N2O4S2/c1-11(2)14(25)15(21)20-18(6-3-4-7-18)17(24)19-13(16(22)23)9-12-5-8-26-10-12/h5,8,10-11,13-14,25H,3-4,6-7,9H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid?
(2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid has a molecular weight of 398.55 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 10572957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).