(2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid

C15H28N2O5S — CID 142649561

IUPAC(2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid
SMILESCC[C@@H](NC[C@@H](C(=O)N(C)C1CCS(=O)(=O)C1)C(C)C)C(=O)O
InChIInChI=1S/C15H28N2O5S/c1-5-13(15(19)20)16-8-12(10(2)3)14(18)17(4)11-6-7-23(21,22)9-11/h10-13,16H,5-9H2,1-4H3,(H,19,20)/t11?,12-,13-/m1/s1
InChIKeyYOTVUYZWEILTIC-VFRRUGBOSA-N
MW348.47 g/mol
LogP0.36
Rot. Bonds8

About (2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid

(2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid (PubChem CID 142649561) has the molecular formula C15H28N2O5S and a molecular weight of 348.47 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid
PubChem CID142649561
Molecular FormulaC15H28N2O5S
Molecular Weight348.47 g/mol
Exact Mass348.17
IUPAC Name(2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid
SMILESCC[C@@H](NC[C@@H](C(=O)N(C)C1CCS(=O)(=O)C1)C(C)C)C(=O)O
InChIInChI=1S/C15H28N2O5S/c1-5-13(15(19)20)16-8-12(10(2)3)14(18)17(4)11-6-7-23(21,22)9-11/h10-13,16H,5-9H2,1-4H3,(H,19,20)/t11?,12-,13-/m1/s1
InChIKeyYOTVUYZWEILTIC-VFRRUGBOSA-N
XLogP0.36
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid (CID 142649561) is (2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid is CC[C@@H](NC[C@@H](C(=O)N(C)C1CCS(=O)(=O)C1)C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid?
The InChIKey is YOTVUYZWEILTIC-VFRRUGBOSA-N. The full InChI is InChI=1S/C15H28N2O5S/c1-5-13(15(19)20)16-8-12(10(2)3)14(18)17(4)11-6-7-23(21,22)9-11/h10-13,16H,5-9H2,1-4H3,(H,19,20)/t11?,12-,13-/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid?
(2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid has a molecular weight of 348.47 g/mol, XLogP of 0.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid is sourced from PubChem (CID 142649561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).