(2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid

C10H15F3N2O6 — CID 107481977

IUPAC(2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N(CCO)CC(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F3N2O6/c11-10(12,13)5-15(3-4-16)9(21)14-6(8(19)20)1-2-7(17)18/h6,16H,1-5H2,(H,14,21)(H,17,18)(H,19,20)/t6-/m0/s1
InChIKeyKRDVZUKREPBZTA-LURJTMIESA-N
MW316.23 g/mol
LogP-0.13
Rot. Bonds8

About (2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid

(2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid (PubChem CID 107481977) has the molecular formula C10H15F3N2O6 and a molecular weight of 316.23 g/mol. Its IUPAC name is (2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid
PubChem CID107481977
Molecular FormulaC10H15F3N2O6
Molecular Weight316.23 g/mol
Exact Mass316.09
IUPAC Name(2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N(CCO)CC(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F3N2O6/c11-10(12,13)5-15(3-4-16)9(21)14-6(8(19)20)1-2-7(17)18/h6,16H,1-5H2,(H,14,21)(H,17,18)(H,19,20)/t6-/m0/s1
InChIKeyKRDVZUKREPBZTA-LURJTMIESA-N
XLogP-0.13
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methoxybutanoic acid
CID 107481947
2-[[butyl(2-hydroxyethyl)carbamoyl]amino]pentanedioic acid
CID 61447464
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107841576
(2R)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827131
(2S)-2-(dibutylcarbamoylamino)pentanedioic acid
CID 61185545
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid
CID 107481827
(2R)-4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107826407
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 107482030
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107829573
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233954
2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233586
(2R)-2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107826443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid (CID 107481977) is (2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N(CCO)CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid?
The InChIKey is KRDVZUKREPBZTA-LURJTMIESA-N. The full InChI is InChI=1S/C10H15F3N2O6/c11-10(12,13)5-15(3-4-16)9(21)14-6(8(19)20)1-2-7(17)18/h6,16H,1-5H2,(H,14,21)(H,17,18)(H,19,20)/t6-/m0/s1.
What are the key properties of (2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid?
(2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid has a molecular weight of 316.23 g/mol, XLogP of -0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 107481977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).