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

C18H26N2O4S2 — CID 10787059

IUPAC(2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2cccs2)C(=O)O)CCCC1
InChIInChI=1S/C18H26N2O4S2/c1-11(2)14(25)15(21)20-18(7-3-4-8-18)17(24)19-13(16(22)23)10-12-6-5-9-26-12/h5-6,9,11,13-14,25H,3-4,7-8,10H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/t13-,14-/m0/s1
InChIKeyTWCQSDVJQDHIPZ-KBPBESRZSA-N
MW398.55 g/mol
LogP2.24
Rot. Bonds8

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

(2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 10787059) 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-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID10787059
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-2-ylpropanoic acid
SMILESCC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2cccs2)C(=O)O)CCCC1
InChIInChI=1S/C18H26N2O4S2/c1-11(2)14(25)15(21)20-18(7-3-4-8-18)17(24)19-13(16(22)23)10-12-6-5-9-26-12/h5-6,9,11,13-14,25H,3-4,7-8,10H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/t13-,14-/m0/s1
InChIKeyTWCQSDVJQDHIPZ-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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Related Compounds

Temocaprilat
CID 443151
(S)-2-{[1-((S)-2-Mercapto-3-methyl-1-oxo-butylamino)-cyclopentanecarbonyl]-amino}-3-(4-thiophen-3-yl-phenyl)-propionic acid
CID 44348890
(S)-2-{[1-((S)-2-Mercapto-3-methyl-butyrylamino)-cyclopentanecarbonyl]-amino}-3-thiophen-3-yl-propionic acid
CID 10572957
2-(4-Carboxymethyl-5-oxo-2-thiophen-2-yl-[1,4]thiazepan-6-ylamino)-4-phenyl-butyric acid
CID 13854114
2-(4-Carboxymethyl-5-oxo-2-thiophen-3-yl-[1,4]thiazepan-6-ylamino)-4-phenyl-butyric acid
CID 13854117
(2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-3-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
CID 13854118
2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid
CID 122180363
(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-3-(4-thiophen-2-yl-phenyl)-propionic acid
CID 11487116
(S)-2-[(S)-5-((R)-2-Amino-3-mercapto-propionylamino)-2-thiophen-2-ylmethyl-pentanoylamino]-4-methylsulfanyl-butyric acid
CID 10049294
(S)-2-[(R)-5-((R)-2-Amino-3-mercapto-propionylamino)-2-thiophen-2-ylmethyl-pentanoylamino]-4-methylsulfanyl-butyric acid
CID 44326590
2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid
CID 76313234
DL-N(1)Cys(2)-2Thi-OH.DL-N(3)Cys(2)-2Thi-OH.H-Aad(1)-OH.H-Aad(3)-OH
CID 44299706

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid (CID 10787059) is (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid is CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2cccs2)C(=O)O)CCCC1.
What is the InChIKey of (2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is TWCQSDVJQDHIPZ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H26N2O4S2/c1-11(2)14(25)15(21)20-18(7-3-4-8-18)17(24)19-13(16(22)23)10-12-6-5-9-26-12/h5-6,9,11,13-14,25H,3-4,7-8,10H2,1-2H3,(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-2-ylpropanoic acid?
(2S)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-thiophen-2-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-2-ylpropanoic acid is sourced from PubChem (CID 10787059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).