(2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid

C12H22N2O6 — CID 63305116

IUPAC(2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCCCCN(CCO)C(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C12H22N2O6/c1-3-4-5-14(6-7-15)12(19)13-9(11(17)18)8-10(16)20-2/h9,15H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t9-/m0/s1
InChIKeyFHHMZHCVSOFODN-VIFPVBQESA-N
MW290.32 g/mol
LogP-0.19
Rot. Bonds9

About (2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63305116) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63305116
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name(2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCCCCN(CCO)C(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C12H22N2O6/c1-3-4-5-14(6-7-15)12(19)13-9(11(17)18)8-10(16)20-2/h9,15H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t9-/m0/s1
InChIKeyFHHMZHCVSOFODN-VIFPVBQESA-N
XLogP-0.19
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[butyl(2-hydroxyethyl)carbamoyl]amino]pentanedioic acid
CID 61447464
(2S)-2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305117
4-amino-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61426093
(2R)-2-[[2-hydroxyethyl(2-methoxyethyl)carbamoyl]amino]butanedioic acid
CID 113467934
1-butyl-1-(2-hydroxyethyl)-3-propan-2-ylurea
CID 60781183
(2R)-2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107826443
(2R)-4-amino-2-[[butyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107825753
4-amino-2-[[butyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61186230
(2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 102865708
(2S)-2-(dibutylcarbamoylamino)pentanedioic acid
CID 61185545
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233954
2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233586

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid (CID 63305116) is (2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid is CCCCN(CCO)C(=O)N[C@@H](CC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is FHHMZHCVSOFODN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O6/c1-3-4-5-14(6-7-15)12(19)13-9(11(17)18)8-10(16)20-2/h9,15H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 290.32 g/mol, XLogP of -0.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63305116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).