(2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid

C12H22N2O4 — CID 113364577

IUPAC(2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid
SMILESCC1CC(NC(=O)N[C@H](C(=O)O)C(C)C)CCO1
InChIInChI=1S/C12H22N2O4/c1-7(2)10(11(15)16)14-12(17)13-9-4-5-18-8(3)6-9/h7-10H,4-6H2,1-3H3,(H,15,16)(H2,13,14,17)/t8?,9?,10-/m0/s1
InChIKeyHTHXARPQTAMKLG-RTBKNWGFSA-N
MW258.32 g/mol
LogP0.96
Rot. Bonds4

About (2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid

(2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid (PubChem CID 113364577) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid
PubChem CID113364577
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid
SMILESCC1CC(NC(=O)N[C@H](C(=O)O)C(C)C)CCO1
InChIInChI=1S/C12H22N2O4/c1-7(2)10(11(15)16)14-12(17)13-9-4-5-18-8(3)6-9/h7-10H,4-6H2,1-3H3,(H,15,16)(H2,13,14,17)/t8?,9?,10-/m0/s1
InChIKeyHTHXARPQTAMKLG-RTBKNWGFSA-N
XLogP0.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid (CID 113364577) is (2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid is CC1CC(NC(=O)N[C@H](C(=O)O)C(C)C)CCO1.
What is the InChIKey of (2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid?
The InChIKey is HTHXARPQTAMKLG-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7(2)10(11(15)16)14-12(17)13-9-4-5-18-8(3)6-9/h7-10H,4-6H2,1-3H3,(H,15,16)(H2,13,14,17)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid?
(2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 113364577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).