2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid

C13H26N2O4 — CID 54998159

IUPAC2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCCC(CC)N(CCO)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C13H26N2O4/c1-5-10(6-2)15(7-8-16)13(19)14-11(9(3)4)12(17)18/h9-11,16H,5-8H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyMNWVVKHJGSRBID-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.29
Rot. Bonds8

About 2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid

2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 54998159) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID54998159
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCCC(CC)N(CCO)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C13H26N2O4/c1-5-10(6-2)15(7-8-16)13(19)14-11(9(3)4)12(17)18/h9-11,16H,5-8H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyMNWVVKHJGSRBID-UHFFFAOYSA-N
XLogP1.29
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid
CID 54995171
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 61235989
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
CID 61234317
2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81085055
(2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid
CID 54998790
(2R)-2-[[2-hydroxyethyl(prop-2-enyl)carbamoyl]amino]-3-methylbutanoic acid
CID 104869582
(2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid
CID 114007355
2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid
CID 82041809
(2R)-3-hydroxy-2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 80756986
1-(2-aminoethyl)-1-pentan-3-yl-3-propan-2-ylurea
CID 63766748
(2S)-4-hydroxy-2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]butanoic acid
CID 107828338
3-methyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009419

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid (CID 54998159) is 2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid is CCC(CC)N(CCO)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is MNWVVKHJGSRBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-5-10(6-2)15(7-8-16)13(19)14-11(9(3)4)12(17)18/h9-11,16H,5-8H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid?
2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 54998159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).