(2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid

C10H19N3O4 — CID 61197432

IUPAC(2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
SMILESCNC(=O)CNC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C10H19N3O4/c1-10(2,3)7(8(15)16)13-9(17)12-5-6(14)11-4/h7H,5H2,1-4H3,(H,11,14)(H,15,16)(H2,12,13,17)/t7-/m1/s1
InChIKeyVMIPLUXDCLXLDX-SSDOTTSWSA-N
MW245.28 g/mol
LogP-0.47
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid

(2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid (PubChem CID 61197432) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
PubChem CID61197432
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name(2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
SMILESCNC(=O)CNC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C10H19N3O4/c1-10(2,3)7(8(15)16)13-9(17)12-5-6(14)11-4/h7H,5H2,1-4H3,(H,11,14)(H,15,16)(H2,12,13,17)/t7-/m1/s1
InChIKeyVMIPLUXDCLXLDX-SSDOTTSWSA-N
XLogP-0.47
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
(2R)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 113353179
(2R)-3,3-dimethyl-2-(3-methylbutylcarbamoylamino)butanoic acid
CID 103927496
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
(2R)-3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 80756456
(2R)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103928257
5,5-dimethyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]hexanoic acid
CID 113496880
(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
CID 103928213
(2R)-3,3-dimethyl-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]butanoic acid
CID 103927700
N-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 144980882
3-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]pentanoic acid
CID 61197618
(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 63960155

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid (CID 61197432) is (2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid is CNC(=O)CNC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid?
The InChIKey is VMIPLUXDCLXLDX-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-10(2,3)7(8(15)16)13-9(17)12-5-6(14)11-4/h7H,5H2,1-4H3,(H,11,14)(H,15,16)(H2,12,13,17)/t7-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid has a molecular weight of 245.28 g/mol, XLogP of -0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 61197432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).