(2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid

C12H22N2O5 — CID 61207302

IUPAC(2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCC1COCCO1)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-8(2)5-10(11(15)16)14-12(17)13-6-9-7-18-3-4-19-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1
InChIKeyYYYWMTQEDBWCOH-AXDSSHIGSA-N
MW274.32 g/mol
LogP0.20
Rot. Bonds6

About (2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid

(2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid (PubChem CID 61207302) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid
PubChem CID61207302
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCC1COCCO1)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-8(2)5-10(11(15)16)14-12(17)13-6-9-7-18-3-4-19-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1
InChIKeyYYYWMTQEDBWCOH-AXDSSHIGSA-N
XLogP0.20
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid (CID 61207302) is (2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)NCC1COCCO1)C(=O)O.
What is the InChIKey of (2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid?
The InChIKey is YYYWMTQEDBWCOH-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-8(2)5-10(11(15)16)14-12(17)13-6-9-7-18-3-4-19-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid?
(2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 61207302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).