(2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid

C11H21N3O4 — CID 107566702

IUPAC(2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-4-5-8(10(16)17)13-11(18)12-7-6-9(15)14(2)3/h8H,4-7H2,1-3H3,(H,16,17)(H2,12,13,18)/t8-/m0/s1
InChIKeyLRODWBXIIXEERX-QMMMGPOBSA-N
MW259.31 g/mol
LogP0.02
Rot. Bonds7

About (2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid

(2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid (PubChem CID 107566702) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
PubChem CID107566702
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name(2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-4-5-8(10(16)17)13-11(18)12-7-6-9(15)14(2)3/h8H,4-7H2,1-3H3,(H,16,17)(H2,12,13,18)/t8-/m0/s1
InChIKeyLRODWBXIIXEERX-QMMMGPOBSA-N
XLogP0.02
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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

(2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]pentanoic acid
CID 107566847
(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
CID 107566736
(2R)-2-(2-acetamidoethylcarbamoylamino)pentanoic acid
CID 107566228
(2S)-2-[(4-amino-4-oxobutyl)carbamoylamino]pentanoic acid
CID 107566288
(2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid
CID 114134201
(2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 107565891
2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 61180979
(2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid
CID 94208084
2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 113363370
4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007416
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
(2S)-2-[(3-amino-3-oxopropyl)carbamoylamino]hexanoic acid
CID 107145514

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid (CID 107566702) is (2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NCCC(=O)N(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid?
The InChIKey is LRODWBXIIXEERX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-4-5-8(10(16)17)13-11(18)12-7-6-9(15)14(2)3/h8H,4-7H2,1-3H3,(H,16,17)(H2,12,13,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid?
(2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid has a molecular weight of 259.31 g/mol, XLogP of 0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 107566702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).