(2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid

C12H22N2O4 — CID 55118918

IUPAC(2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCC1CCOC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-8(2)10(11(15)16)14-12(17)13-6-9-4-5-18-7-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-,9?,10-/m0/s1
InChIKeyHPYCGHLNALSTPK-SMILAEQMSA-N
MW258.32 g/mol
LogP0.82
Rot. Bonds6

About (2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid

(2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 55118918) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid
PubChem CID55118918
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCC1CCOC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-8(2)10(11(15)16)14-12(17)13-6-9-4-5-18-7-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-,9?,10-/m0/s1
InChIKeyHPYCGHLNALSTPK-SMILAEQMSA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid (CID 55118918) is (2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)NCC1CCOC1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is HPYCGHLNALSTPK-SMILAEQMSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-8(2)10(11(15)16)14-12(17)13-6-9-4-5-18-7-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-,9?,10-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(oxolan-3-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 55118918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).