(3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid

C19H22ClF3N2O5 — CID 118106662

IUPAC(3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid
SMILESC=CCOC(=O)NC(C(=O)Nc1cc([C@@H](C)CC(=O)O)ccc1Cl)C(C)C(F)(F)F
InChIInChI=1S/C19H22ClF3N2O5/c1-4-7-30-18(29)25-16(11(3)19(21,22)23)17(28)24-14-9-12(5-6-13(14)20)10(2)8-15(26)27/h4-6,9-11,16H,1,7-8H2,2-3H3,(H,24,28)(H,25,29)(H,26,27)/t10-,11?,16?/m0/s1
InChIKeyAAPYQGDVDPJQLE-SGWRBKMISA-N
MW450.84 g/mol
LogP4.34
Rot. Bonds9

About (3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid

(3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid (PubChem CID 118106662) has the molecular formula C19H22ClF3N2O5 and a molecular weight of 450.84 g/mol. Its IUPAC name is (3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid
PubChem CID118106662
Molecular FormulaC19H22ClF3N2O5
Molecular Weight450.84 g/mol
Exact Mass450.12
IUPAC Name(3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid
SMILESC=CCOC(=O)NC(C(=O)Nc1cc([C@@H](C)CC(=O)O)ccc1Cl)C(C)C(F)(F)F
InChIInChI=1S/C19H22ClF3N2O5/c1-4-7-30-18(29)25-16(11(3)19(21,22)23)17(28)24-14-9-12(5-6-13(14)20)10(2)8-15(26)27/h4-6,9-11,16H,1,7-8H2,2-3H3,(H,24,28)(H,25,29)(H,26,27)/t10-,11?,16?/m0/s1
InChIKeyAAPYQGDVDPJQLE-SGWRBKMISA-N
XLogP4.34
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.84
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid (CID 118106662) is (3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid is C=CCOC(=O)NC(C(=O)Nc1cc([C@@H](C)CC(=O)O)ccc1Cl)C(C)C(F)(F)F.
What is the InChIKey of (3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid?
The InChIKey is AAPYQGDVDPJQLE-SGWRBKMISA-N. The full InChI is InChI=1S/C19H22ClF3N2O5/c1-4-7-30-18(29)25-16(11(3)19(21,22)23)17(28)24-14-9-12(5-6-13(14)20)10(2)8-15(26)27/h4-6,9-11,16H,1,7-8H2,2-3H3,(H,24,28)(H,25,29)(H,26,27)/t10-,11?,16?/m0/s1.
What are the key properties of (3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid?
(3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid has a molecular weight of 450.84 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 118106662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).