diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate

C18H27NO5S2 — CID 10716065

IUPACdiethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1sc(CCCS)cc1C)C(=O)OCC
InChIInChI=1S/C18H27NO5S2/c1-4-23-15(20)9-8-14(18(22)24-5-2)19-17(21)16-12(3)11-13(26-16)7-6-10-25/h11,14,25H,4-10H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyBPBQWOBVPGXEJT-AWEZNQCLSA-N
MW401.55 g/mol
LogP2.92
Rot. Bonds11

About diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate (PubChem CID 10716065) has the molecular formula C18H27NO5S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate
PubChem CID10716065
Molecular FormulaC18H27NO5S2
Molecular Weight401.55 g/mol
Exact Mass401.13
IUPAC Namediethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1sc(CCCS)cc1C)C(=O)OCC
InChIInChI=1S/C18H27NO5S2/c1-4-23-15(20)9-8-14(18(22)24-5-2)19-17(21)16-12(3)11-13(26-16)7-6-10-25/h11,14,25H,4-10H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyBPBQWOBVPGXEJT-AWEZNQCLSA-N
XLogP2.92
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate
CID 10623724
diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl 2-[[5-(methylamino)thiophene-2-carbonyl]amino]pentanedioate
CID 14842194
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate
CID 15341974
diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate
CID 70110304
diethyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]pentanedioate
CID 67926864
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039281

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate (CID 10716065) is diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1sc(CCCS)cc1C)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate?
The InChIKey is BPBQWOBVPGXEJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27NO5S2/c1-4-23-15(20)9-8-14(18(22)24-5-2)19-17(21)16-12(3)11-13(26-16)7-6-10-25/h11,14,25H,4-10H2,1-3H3,(H,19,21)/t14-/m0/s1.
What are the key properties of diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate has a molecular weight of 401.55 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 10716065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).