(2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H36F2N2O5 — CID 12001792

IUPAC(2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCCCCN(CCOc1ccc(C[C@H](OCC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H36F2N2O5/c1-3-5-6-7-8-15-31(27(34)30-24-14-11-21(28)19-23(24)29)16-17-36-22-12-9-20(10-13-22)18-25(26(32)33)35-4-2/h9-14,19,25H,3-8,15-18H2,1-2H3,(H,30,34)(H,32,33)/t25-/m0/s1
InChIKeyMRVUQNMFWZDOOC-VWLOTQADSA-N
MW506.59 g/mol
LogP5.88
Rot. Bonds16

About (2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 12001792) has the molecular formula C27H36F2N2O5 and a molecular weight of 506.59 g/mol. Its IUPAC name is (2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID12001792
Molecular FormulaC27H36F2N2O5
Molecular Weight506.59 g/mol
Exact Mass506.26
IUPAC Name(2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCCCCN(CCOc1ccc(C[C@H](OCC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H36F2N2O5/c1-3-5-6-7-8-15-31(27(34)30-24-14-11-21(28)19-23(24)29)16-17-36-22-12-9-20(10-13-22)18-25(26(32)33)35-4-2/h9-14,19,25H,3-8,15-18H2,1-2H3,(H,30,34)(H,32,33)/t25-/m0/s1
InChIKeyMRVUQNMFWZDOOC-VWLOTQADSA-N
XLogP5.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 12001792) is (2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCCCCN(CCOc1ccc(C[C@H](OCC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of (2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is MRVUQNMFWZDOOC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H36F2N2O5/c1-3-5-6-7-8-15-31(27(34)30-24-14-11-21(28)19-23(24)29)16-17-36-22-12-9-20(10-13-22)18-25(26(32)33)35-4-2/h9-14,19,25H,3-8,15-18H2,1-2H3,(H,30,34)(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 506.59 g/mol, XLogP of 5.88, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 12001792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).