2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid

C13H25N3O4 — CID 103112692

IUPAC2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCCN(C)C(=O)C(C)NC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-7-16(6)10(17)8(2)14-12(20)15-9(11(18)19)13(3,4)5/h8-9H,7H2,1-6H3,(H,18,19)(H2,14,15,20)
InChIKeyLSOCLVMXCVZNHP-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.65
Rot. Bonds5

About 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid

2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 103112692) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID103112692
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCCN(C)C(=O)C(C)NC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-7-16(6)10(17)8(2)14-12(20)15-9(11(18)19)13(3,4)5/h8-9H,7H2,1-6H3,(H,18,19)(H2,14,15,20)
InChIKeyLSOCLVMXCVZNHP-UHFFFAOYSA-N
XLogP0.65
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 103112496
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid
CID 103112551
(2R)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid
CID 103112614
(2R)-2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927781
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-4-hydroxybutanoic acid
CID 103112573
(2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 61478990
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 103112638
4-amino-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-4-oxobutanoic acid
CID 103112595
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 103111189
(2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 114202691
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103499411
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid (CID 103112692) is 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid is CCN(C)C(=O)C(C)NC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is LSOCLVMXCVZNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-7-16(6)10(17)8(2)14-12(20)15-9(11(18)19)13(3,4)5/h8-9H,7H2,1-6H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103112692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).