(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid

C13H25N3O5 — CID 63307008

IUPAC(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCC(C)(C)CN(C)C)C(=O)O
InChIInChI=1S/C13H25N3O5/c1-13(2,8-16(3)4)7-14-12(20)15-9(11(18)19)6-10(17)21-5/h9H,6-8H2,1-5H3,(H,18,19)(H2,14,15,20)/t9-/m0/s1
InChIKeyOUFBGIGQKHOGJK-VIFPVBQESA-N
MW303.36 g/mol
LogP-0.11
Rot. Bonds8

About (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63307008) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid
PubChem CID63307008
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Name(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCC(C)(C)CN(C)C)C(=O)O
InChIInChI=1S/C13H25N3O5/c1-13(2,8-16(3)4)7-14-12(20)15-9(11(18)19)6-10(17)21-5/h9H,6-8H2,1-5H3,(H,18,19)(H2,14,15,20)/t9-/m0/s1
InChIKeyOUFBGIGQKHOGJK-VIFPVBQESA-N
XLogP-0.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909786
(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid
CID 78967764
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
CID 80540539
(2R)-2-[[2-(dimethylamino)-2-methylpropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107827164
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007
(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid
CID 106191557
3-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308075
(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
CID 55205376
(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304853
(2S)-4-amino-2-[(2-methoxy-2-methylpropyl)carbamoylamino]-4-oxobutanoic acid
CID 113450673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid (CID 63307008) is (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)NCC(C)(C)CN(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is OUFBGIGQKHOGJK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H25N3O5/c1-13(2,8-16(3)4)7-14-12(20)15-9(11(18)19)6-10(17)21-5/h9H,6-8H2,1-5H3,(H,18,19)(H2,14,15,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 303.36 g/mol, XLogP of -0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).