(2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid

C11H18FN3O6 — CID 122617160

IUPAC(2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid
SMILESC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)NCCF
InChIInChI=1S/C11H18FN3O6/c1-6(9(18)13-5-4-12)14-11(21)15-7(10(19)20)2-3-8(16)17/h6-7H,2-5H2,1H3,(H,13,18)(H,16,17)(H,19,20)(H2,14,15,21)/t6-,7-/m0/s1
InChIKeyXGBDQUVNUGVQBX-BQBZGAKWSA-N
MW307.28 g/mol
LogP-0.92
Rot. Bonds9

About (2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 122617160) has the molecular formula C11H18FN3O6 and a molecular weight of 307.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid
PubChem CID122617160
Molecular FormulaC11H18FN3O6
Molecular Weight307.28 g/mol
Exact Mass307.12
IUPAC Name(2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid
SMILESC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)NCCF
InChIInChI=1S/C11H18FN3O6/c1-6(9(18)13-5-4-12)14-11(21)15-7(10(19)20)2-3-8(16)17/h6-7H,2-5H2,1H3,(H,13,18)(H,16,17)(H,19,20)(H2,14,15,21)/t6-,7-/m0/s1
InChIKeyXGBDQUVNUGVQBX-BQBZGAKWSA-N
XLogP-0.92
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2R)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826825
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710
(2R)-4-hydroxy-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107826833
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]pentanedioic acid
CID 61499191
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
[1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamic acid
CID 90216384
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
(2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107567519
2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid
CID 18745102
(2R)-2-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107567522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid (CID 122617160) is (2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid is C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)NCCF.
What is the InChIKey of (2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid?
The InChIKey is XGBDQUVNUGVQBX-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H18FN3O6/c1-6(9(18)13-5-4-12)14-11(21)15-7(10(19)20)2-3-8(16)17/h6-7H,2-5H2,1H3,(H,13,18)(H,16,17)(H,19,20)(H2,14,15,21)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 307.28 g/mol, XLogP of -0.92, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122617160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).