(2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid

C11H21N3O4 — CID 61197820

IUPAC(2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-5-7(2)9(10(16)17)13-11(18)12-6-8(15)14(3)4/h7,9H,5-6H2,1-4H3,(H,16,17)(H2,12,13,18)/t7?,9-/m0/s1
InChIKeyZHHPCTPIZYTXOY-NETXQHHPSA-N
MW259.31 g/mol
LogP-0.13
Rot. Bonds6

About (2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid

(2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 61197820) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
PubChem CID61197820
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name(2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-5-7(2)9(10(16)17)13-11(18)12-6-8(15)14(3)4/h7,9H,5-6H2,1-4H3,(H,16,17)(H2,12,13,18)/t7?,9-/m0/s1
InChIKeyZHHPCTPIZYTXOY-NETXQHHPSA-N
XLogP-0.13
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 ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid
CID 61201554
3-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]pentanoic acid
CID 61197618
2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 61465815
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 55097791
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
CID 115356620
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 61498748
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid
CID 83112549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid (CID 61197820) is (2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)NCC(=O)N(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid?
The InChIKey is ZHHPCTPIZYTXOY-NETXQHHPSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-5-7(2)9(10(16)17)13-11(18)12-6-8(15)14(3)4/h7,9H,5-6H2,1-4H3,(H,16,17)(H2,12,13,18)/t7?,9-/m0/s1.
What are the key properties of (2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 259.31 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61197820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).