3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid

C14H21NO5S — CID 20763026

IUPAC3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccs1)C(O)CC(=O)O
InChIInChI=1S/C14H21NO5S/c1-14(2,3)20-13(19)15-10(11(16)8-12(17)18)7-9-5-4-6-21-9/h4-6,10-11,16H,7-8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNACXWDUMHXUQNX-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.02
Rot. Bonds6

About 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid

3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid (PubChem CID 20763026) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid
PubChem CID20763026
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccs1)C(O)CC(=O)O
InChIInChI=1S/C14H21NO5S/c1-14(2,3)20-13(19)15-10(11(16)8-12(17)18)7-9-5-4-6-21-9/h4-6,10-11,16H,7-8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNACXWDUMHXUQNX-UHFFFAOYSA-N
XLogP2.02
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid?
The IUPAC name of 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid (CID 20763026) is 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid is CC(C)(C)OC(=O)NC(Cc1cccs1)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid?
The InChIKey is NACXWDUMHXUQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-14(2,3)20-13(19)15-10(11(16)8-12(17)18)7-9-5-4-6-21-9/h4-6,10-11,16H,7-8H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid?
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid has a molecular weight of 315.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 20763026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).