(2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid

C12H22N2O5 — CID 54998374

IUPAC(2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCCN(CC(=O)OC)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-6-14(7-8(15)19-5)11(18)13-9(10(16)17)12(2,3)4/h9H,6-7H2,1-5H3,(H,13,18)(H,16,17)/t9-/m1/s1
InChIKeyIBIQENTVQNIINU-SECBINFHSA-N
MW274.32 g/mol
LogP0.69
Rot. Bonds5

About (2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 54998374) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID54998374
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCCN(CC(=O)OC)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-6-14(7-8(15)19-5)11(18)13-9(10(16)17)12(2,3)4/h9H,6-7H2,1-5H3,(H,13,18)(H,16,17)/t9-/m1/s1
InChIKeyIBIQENTVQNIINU-SECBINFHSA-N
XLogP0.69
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 113353148
(2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 62922822
(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 102995342
2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61438999
(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 62955217
(2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61425891
2-[[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]methyl]butanoic acid
CID 65220842
2-[[cyclohexyl(ethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61190976
(2R)-2-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid
CID 79009643
4-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839223
(2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61196070
(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62955917

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid (CID 54998374) is (2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid is CCN(CC(=O)OC)C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is IBIQENTVQNIINU-SECBINFHSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-6-14(7-8(15)19-5)11(18)13-9(10(16)17)12(2,3)4/h9H,6-7H2,1-5H3,(H,13,18)(H,16,17)/t9-/m1/s1.
What are the key properties of (2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 54998374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).