(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid

C12H20N2O7 — CID 62955217

IUPAC(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
SMILESCOC(=O)CN(CC(=O)OC)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H20N2O7/c1-7(2)10(11(17)18)13-12(19)14(5-8(15)20-3)6-9(16)21-4/h7,10H,5-6H2,1-4H3,(H,13,19)(H,17,18)
InChIKeyHFYJROPTYALIGA-UHFFFAOYSA-N
MW304.30 g/mol
LogP-0.55
Rot. Bonds7

About (2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid

(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 62955217) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is (2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID62955217
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
SMILESCOC(=O)CN(CC(=O)OC)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H20N2O7/c1-7(2)10(11(17)18)13-12(19)14(5-8(15)20-3)6-9(16)21-4/h7,10H,5-6H2,1-4H3,(H,13,19)(H,17,18)
InChIKeyHFYJROPTYALIGA-UHFFFAOYSA-N
XLogP-0.55
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid
CID 79009643
(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62955917
(2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-3-methylbutanoic acid
CID 79010051
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 61235989
2-[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]-3-methylbutanoic acid
CID 61449918
(2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 54998374
(2R)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010163
(2S,3S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-methylpentanoic acid
CID 62923883
(2S)-2-[[ethyl(2-ethylbutyl)carbamoyl]amino]-3-methylbutanoic acid
CID 61438075
(2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 63286518
(2R)-2-[[(2-amino-2-oxoethyl)-butylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010409
2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid
CID 62921939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid (CID 62955217) is (2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid is COC(=O)CN(CC(=O)OC)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is HFYJROPTYALIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O7/c1-7(2)10(11(17)18)13-12(19)14(5-8(15)20-3)6-9(16)21-4/h7,10H,5-6H2,1-4H3,(H,13,19)(H,17,18).
What are the key properties of (2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 304.30 g/mol, XLogP of -0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 62955217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).