(2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid

C12H17NO3S — CID 99851728

IUPAC(2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)CCc1ccsc1)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-2-3-10(12(15)16)13-11(14)5-4-9-6-7-17-8-9/h6-8,10H,2-5H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyMRSSTKVLEBQFQS-JTQLQIEISA-N
MW255.34 g/mol
LogP2.05
Rot. Bonds7

About (2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid

(2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid (PubChem CID 99851728) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is (2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid
PubChem CID99851728
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name(2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)CCc1ccsc1)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-2-3-10(12(15)16)13-11(14)5-4-9-6-7-17-8-9/h6-8,10H,2-5H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyMRSSTKVLEBQFQS-JTQLQIEISA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-thiophen-3-ylpropanoylamino)propanoic acid
CID 115731118
3-methyl-2-(3-thiophen-3-ylpropanoylamino)butanoic acid
CID 119169875
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
4-methyl-1-thiophen-3-ylheptan-3-one
CID 114972135
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
(2R)-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566204
2-[3-(3-aminophenyl)propanoylamino]pentanoic acid
CID 115341301
(2S)-2-(thiophene-3-carbonylamino)pentanoic acid
CID 107564268
4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 43105283
(2R)-2-phenyl-2-(3-thiophen-3-ylpropanoylamino)acetic acid
CID 99849615
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
N-[1-(4-phenylphenyl)ethyl]-3-thiophen-3-ylpropanamide
CID 43022350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid?
The IUPAC name of (2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid (CID 99851728) is (2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid is CCC[C@H](NC(=O)CCc1ccsc1)C(=O)O.
What is the InChIKey of (2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid?
The InChIKey is MRSSTKVLEBQFQS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO3S/c1-2-3-10(12(15)16)13-11(14)5-4-9-6-7-17-8-9/h6-8,10H,2-5H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid?
(2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid is sourced from PubChem (CID 99851728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).