(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid

C13H15FN2O5 — CID 61189681

IUPAC(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCc1ccccc1F)C(=O)O
InChIInChI=1S/C13H15FN2O5/c14-9-4-2-1-3-8(9)7-15-13(21)16-10(12(19)20)5-6-11(17)18/h1-4,10H,5-7H2,(H,17,18)(H,19,20)(H2,15,16,21)/t10-/m0/s1
InChIKeyBUDHLAWWDIMITH-JTQLQIEISA-N
MW298.27 g/mol
LogP0.94
Rot. Bonds7

About (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid

(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid (PubChem CID 61189681) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid
PubChem CID61189681
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCc1ccccc1F)C(=O)O
InChIInChI=1S/C13H15FN2O5/c14-9-4-2-1-3-8(9)7-15-13(21)16-10(12(19)20)5-6-11(17)18/h1-4,10H,5-7H2,(H,17,18)(H,19,20)(H2,15,16,21)/t10-/m0/s1
InChIKeyBUDHLAWWDIMITH-JTQLQIEISA-N
XLogP0.94
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
CID 947568
2-(furan-2-ylmethylcarbamoylamino)pentanedioic acid
CID 61189328
methyl 2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 3831321
(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid
CID 62309110
(2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid
CID 107013469
N-ethyl-2-[(2-fluorophenyl)methylcarbamoylamino]propanamide
CID 47134375
(2R)-2-[(2-ethylphenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828101
2-[[2-(2-fluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 61244543
2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid
CID 55175256
2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid
CID 107642342
2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid
CID 43465750
(2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid
CID 61181145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid (CID 61189681) is (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCc1ccccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid?
The InChIKey is BUDHLAWWDIMITH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15FN2O5/c14-9-4-2-1-3-8(9)7-15-13(21)16-10(12(19)20)5-6-11(17)18/h1-4,10H,5-7H2,(H,17,18)(H,19,20)(H2,15,16,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid?
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid has a molecular weight of 298.27 g/mol, XLogP of 0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 61189681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).