2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid

C14H19NO4S2 — CID 122180363

IUPAC2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid
SMILESCC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
InChIInChI=1S/C14H19NO4S2/c1-9(2)6-11(14(19)21-8-13(17)18)15-12(16)7-10-4-3-5-20-10/h3-5,9,11H,6-8H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyZOHLMJUQNWLYCR-NSHDSACASA-N
MW329.44 g/mol
LogP2.17
Rot. Bonds8

About 2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid

2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid (PubChem CID 122180363) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid
PubChem CID122180363
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid
SMILESCC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
InChIInChI=1S/C14H19NO4S2/c1-9(2)6-11(14(19)21-8-13(17)18)15-12(16)7-10-4-3-5-20-10/h3-5,9,11H,6-8H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyZOHLMJUQNWLYCR-NSHDSACASA-N
XLogP2.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-{[1-((S)-2-Mercapto-3-methyl-butyrylamino)-cyclopentanecarbonyl]-amino}-3-thiophen-2-yl-propionic acid
CID 10787059
(2S)-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid
CID 90645550
2-[2-[(2-Thiophen-2-ylacetyl)amino]acetyl]sulfanylacetic acid
CID 122180360
2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
CID 122180361
2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
CID 122180362
2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
CID 122180364
2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
CID 122180365
2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
CID 122180366
2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid
CID 122180368
2-[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]sulfanylacetic acid
CID 122180369
2-[4-Methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid
CID 23316641
N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 670146

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid?
The IUPAC name of 2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid (CID 122180363) is 2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid is CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O.
What is the InChIKey of 2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid?
The InChIKey is ZOHLMJUQNWLYCR-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-9(2)6-11(14(19)21-8-13(17)18)15-12(16)7-10-4-3-5-20-10/h3-5,9,11H,6-8H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of 2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid?
2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid has a molecular weight of 329.44 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid is sourced from PubChem (CID 122180363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).