(2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid

C14H16ClFN2O5 — CID 110192823

IUPAC(2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid
SMILESCC(C)OC(=O)c1cc(NC(=O)N[C@H](C)C(=O)O)c(F)cc1Cl
InChIInChI=1S/C14H16ClFN2O5/c1-6(2)23-13(21)8-4-11(10(16)5-9(8)15)18-14(22)17-7(3)12(19)20/h4-7H,1-3H3,(H,19,20)(H2,17,18,22)/t7-/m1/s1
InChIKeyQTQVJONYSRAOBS-SSDOTTSWSA-N
MW346.74 g/mol
LogP2.64
Rot. Bonds5

About (2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid

(2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid (PubChem CID 110192823) has the molecular formula C14H16ClFN2O5 and a molecular weight of 346.74 g/mol. Its IUPAC name is (2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid
PubChem CID110192823
Molecular FormulaC14H16ClFN2O5
Molecular Weight346.74 g/mol
Exact Mass346.07
IUPAC Name(2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid
SMILESCC(C)OC(=O)c1cc(NC(=O)N[C@H](C)C(=O)O)c(F)cc1Cl
InChIInChI=1S/C14H16ClFN2O5/c1-6(2)23-13(21)8-4-11(10(16)5-9(8)15)18-14(22)17-7(3)12(19)20/h4-7H,1-3H3,(H,19,20)(H2,17,18,22)/t7-/m1/s1
InChIKeyQTQVJONYSRAOBS-SSDOTTSWSA-N
XLogP2.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid (CID 110192823) is (2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid is CC(C)OC(=O)c1cc(NC(=O)N[C@H](C)C(=O)O)c(F)cc1Cl.
What is the InChIKey of (2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid?
The InChIKey is QTQVJONYSRAOBS-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H16ClFN2O5/c1-6(2)23-13(21)8-4-11(10(16)5-9(8)15)18-14(22)17-7(3)12(19)20/h4-7H,1-3H3,(H,19,20)(H2,17,18,22)/t7-/m1/s1.
What are the key properties of (2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid?
(2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid has a molecular weight of 346.74 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 110192823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).