(2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid

C11H21N3O4 — CID 103112496

IUPAC(2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)NC(C)C(=O)N(C)CC)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-5-8(10(16)17)13-11(18)12-7(3)9(15)14(4)6-2/h7-8H,5-6H2,1-4H3,(H,16,17)(H2,12,13,18)/t7?,8-/m0/s1
InChIKeyGIXYXTXXRZLIGD-MQWKRIRWSA-N
MW259.31 g/mol
LogP0.02
Rot. Bonds6

About (2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid

(2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid (PubChem CID 103112496) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid
PubChem CID103112496
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name(2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)NC(C)C(=O)N(C)CC)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-5-8(10(16)17)13-11(18)12-7(3)9(15)14(4)6-2/h7-8H,5-6H2,1-4H3,(H,16,17)(H2,12,13,18)/t7?,8-/m0/s1
InChIKeyGIXYXTXXRZLIGD-MQWKRIRWSA-N
XLogP0.02
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid
CID 103112614
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid
CID 103112551
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-4-hydroxybutanoic acid
CID 103112573
2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 113408715
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
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 103112692
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103499411
(2R)-2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107566462
2-(dimethylaminocarbamoylamino)butanoic acid
CID 83018515
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 103111189
2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 103997676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid (CID 103112496) is (2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid is CC[C@H](NC(=O)NC(C)C(=O)N(C)CC)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid?
The InChIKey is GIXYXTXXRZLIGD-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-5-8(10(16)17)13-11(18)12-7(3)9(15)14(4)6-2/h7-8H,5-6H2,1-4H3,(H,16,17)(H2,12,13,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid?
(2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid has a molecular weight of 259.31 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 103112496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).