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

C10H20N2O5 — CID 61235989

IUPAC(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(CCO)CCO)C(=O)O
InChIInChI=1S/C10H20N2O5/c1-7(2)8(9(15)16)11-10(17)12(3-5-13)4-6-14/h7-8,13-14H,3-6H2,1-2H3,(H,11,17)(H,15,16)/t8-/m0/s1
InChIKeyLJUDOKREAPTWGV-QMMMGPOBSA-N
MW248.28 g/mol
LogP-0.91
Rot. Bonds7

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

(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 61235989) has the molecular formula C10H20N2O5 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID61235989
Molecular FormulaC10H20N2O5
Molecular Weight248.28 g/mol
Exact Mass248.14
IUPAC Name(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(CCO)CCO)C(=O)O
InChIInChI=1S/C10H20N2O5/c1-7(2)8(9(15)16)11-10(17)12(3-5-13)4-6-14/h7-8,13-14H,3-6H2,1-2H3,(H,11,17)(H,15,16)/t8-/m0/s1
InChIKeyLJUDOKREAPTWGV-QMMMGPOBSA-N
XLogP-0.91
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-hydroxyethyl(prop-2-enyl)carbamoyl]amino]-3-methylbutanoic acid
CID 104869582
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
CID 61234317
2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid
CID 54995171
2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid
CID 54998159
(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 107481650
(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 62955217
2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid
CID 82041809
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233954
2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233586
3-methyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009419
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid (CID 61235989) is (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N(CCO)CCO)C(=O)O.
What is the InChIKey of (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is LJUDOKREAPTWGV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O5/c1-7(2)8(9(15)16)11-10(17)12(3-5-13)4-6-14/h7-8,13-14H,3-6H2,1-2H3,(H,11,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 248.28 g/mol, XLogP of -0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61235989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).