3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium

C18H31FmNO5S — CID 59081218

IUPAC3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium
SMILESCC(C)CC(C(=O)NC(C(=O)O)C(C)(C)C)C(C(=O)O)C1CCSC1.[Fm]
InChIInChI=1S/C18H31NO5S.Fm/c1-10(2)8-12(13(16(21)22)11-6-7-25-9-11)15(20)19-14(17(23)24)18(3,4)5;/h10-14H,6-9H2,1-5H3,(H,19,20)(H,21,22)(H,23,24);
InChIKeyPPRQCQKMUFJEJJ-UHFFFAOYSA-N
MW630.52 g/mol
LogP2.72
Rot. Bonds8

About 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium

3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium (PubChem CID 59081218) has the molecular formula C18H31FmNO5S and a molecular weight of 630.52 g/mol. Its IUPAC name is 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium.

Molecular Properties

Compound Name3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium
PubChem CID59081218
Molecular FormulaC18H31FmNO5S
Molecular Weight630.52 g/mol
Exact Mass630.29
IUPAC Name3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium
SMILESCC(C)CC(C(=O)NC(C(=O)O)C(C)(C)C)C(C(=O)O)C1CCSC1.[Fm]
InChIInChI=1S/C18H31NO5S.Fm/c1-10(2)8-12(13(16(21)22)11-6-7-25-9-11)15(20)19-14(17(23)24)18(3,4)5;/h10-14H,6-9H2,1-5H3,(H,19,20)(H,21,22)(H,23,24);
InChIKeyPPRQCQKMUFJEJJ-UHFFFAOYSA-N
XLogP2.72
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.52
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium?
The IUPAC name of 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium (CID 59081218) is 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium.
What is the SMILES notation for 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium?
The canonical SMILES for 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium is CC(C)CC(C(=O)NC(C(=O)O)C(C)(C)C)C(C(=O)O)C1CCSC1.[Fm].
What is the InChIKey of 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium?
The InChIKey is PPRQCQKMUFJEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5S.Fm/c1-10(2)8-12(13(16(21)22)11-6-7-25-9-11)15(20)19-14(17(23)24)18(3,4)5;/h10-14H,6-9H2,1-5H3,(H,19,20)(H,21,22)(H,23,24);.
What are the key properties of 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium?
3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium has a molecular weight of 630.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium is sourced from PubChem (CID 59081218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).