(2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid

C13H25N3O5 — CID 63305211

IUPAC(2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCCN(CC)CC(C)NC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C13H25N3O5/c1-5-16(6-2)8-9(3)14-13(20)15-10(12(18)19)7-11(17)21-4/h9-10H,5-8H2,1-4H3,(H,18,19)(H2,14,15,20)/t9?,10-/m0/s1
InChIKeyOJKSKSFXJGTMHG-AXDSSHIGSA-N
MW303.36 g/mol
LogP0.03
Rot. Bonds9

About (2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63305211) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid
PubChem CID63305211
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Name(2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCCN(CC)CC(C)NC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C13H25N3O5/c1-5-16(6-2)8-9(3)14-13(20)15-10(12(18)19)7-11(17)21-4/h9-10H,5-8H2,1-4H3,(H,18,19)(H2,14,15,20)/t9?,10-/m0/s1
InChIKeyOJKSKSFXJGTMHG-AXDSSHIGSA-N
XLogP0.03
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-amino-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107827361
(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 63305245
(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 63307314
(2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 114283978
(2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828696
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 81069065
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
(2S)-2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307482
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403
(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307008
(2S)-2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305117

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid (CID 63305211) is (2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid is CCN(CC)CC(C)NC(=O)N[C@@H](CC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is OJKSKSFXJGTMHG-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H25N3O5/c1-5-16(6-2)8-9(3)14-13(20)15-10(12(18)19)7-11(17)21-4/h9-10H,5-8H2,1-4H3,(H,18,19)(H2,14,15,20)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 303.36 g/mol, XLogP of 0.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63305211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).