3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid

C14H21NO3S — CID 62934254

IUPAC3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid
SMILESCC(Cc1ccsc1)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C14H21NO3S/c1-10(6-11-4-5-19-9-11)15-12(16)7-14(2,3)8-13(17)18/h4-5,9-10H,6-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyHTVLSRGRGWPEII-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.69
Rot. Bonds7

About 3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid

3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid (PubChem CID 62934254) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid
PubChem CID62934254
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid
SMILESCC(Cc1ccsc1)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C14H21NO3S/c1-10(6-11-4-5-19-9-11)15-12(16)7-14(2,3)8-13(17)18/h4-5,9-10H,6-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyHTVLSRGRGWPEII-UHFFFAOYSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3,3-dimethyl-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 103927769
3-(ethylamino)-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 62831629
3-(propan-2-ylamino)-N-(1-thiophen-3-ylpropan-2-yl)propanamide
CID 54953742
2-amino-2-methyl-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 79805381
2-[[2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61475979
5-chloro-N-(1-thiophen-3-ylpropan-2-yl)pentanamide
CID 61473652
2,2-dimethyl-3-(1-thiophen-3-ylpropan-2-ylamino)propanoic acid
CID 79623332
1-thiophen-3-ylpropan-2-ylthiourea
CID 61473973
N-(1-thiophen-3-ylpropan-2-yl)prop-2-enamide
CID 61473728
4-amino-3-methoxy-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 103155651
(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid
CID 61475692
(2S)-2-amino-3-methyl-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 61474644

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid (CID 62934254) is 3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid is CC(Cc1ccsc1)NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid?
The InChIKey is HTVLSRGRGWPEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10(6-11-4-5-19-9-11)15-12(16)7-14(2,3)8-13(17)18/h4-5,9-10H,6-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid?
3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid is sourced from PubChem (CID 62934254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).