(2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid

C18H24FN3O6 — CID 172564797

IUPAC(2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C18H24FN3O6/c1-18(2,3)14(15(25)21-12(16(26)27)8-9-13(23)24)22-17(28)20-11-6-4-10(19)5-7-11/h4-7,12,14H,8-9H2,1-3H3,(H,21,25)(H,23,24)(H,26,27)(H2,20,22,28)/t12-,14-/m1/s1
InChIKeyANJUPWUWFUSGGP-TZMCWYRMSA-N
MW397.40 g/mol
LogP1.80
Rot. Bonds8

About (2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid

(2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid (PubChem CID 172564797) has the molecular formula C18H24FN3O6 and a molecular weight of 397.40 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
PubChem CID172564797
Molecular FormulaC18H24FN3O6
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name(2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C18H24FN3O6/c1-18(2,3)14(15(25)21-12(16(26)27)8-9-13(23)24)22-17(28)20-11-6-4-10(19)5-7-11/h4-7,12,14H,8-9H2,1-3H3,(H,21,25)(H,23,24)(H,26,27)(H2,20,22,28)/t12-,14-/m1/s1
InChIKeyANJUPWUWFUSGGP-TZMCWYRMSA-N
XLogP1.80
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61191085
(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61189391
2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 60828611
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
CID 172564728
2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid
CID 142867656
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane
CID 144741623
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107629069

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid (CID 172564797) is (2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid is CC(C)(C)[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid?
The InChIKey is ANJUPWUWFUSGGP-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H24FN3O6/c1-18(2,3)14(15(25)21-12(16(26)27)8-9-13(23)24)22-17(28)20-11-6-4-10(19)5-7-11/h4-7,12,14H,8-9H2,1-3H3,(H,21,25)(H,23,24)(H,26,27)(H2,20,22,28)/t12-,14-/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid?
(2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid has a molecular weight of 397.40 g/mol, XLogP of 1.80, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 172564797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).