(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid

About (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid

(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid (PubChem CID 23647134) has the molecular formula C27H32F3N3O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name	(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid
PubChem CID	23647134
Molecular Formula	C27H32F3N3O5
Molecular Weight	535.56 g/mol
Exact Mass	535.23
IUPAC Name	(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid
SMILES	CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O
InChI	InChI=1S/C27H32F3N3O5/c1-15(2)25(27(36)37)38-19-7-5-16(6-8-19)14-32-26(35)23-4-3-9-33(23)24(34)12-18(31)10-17-11-21(29)22(30)13-20(17)28/h5-8,11,13,15,18,23,25H,3-4,9-10,12,14,31H2,1-2H3,(H,32,35)(H,36,37)/t18-,23+,25+/m1/s1
InChIKey	BOXKSUJUMGYENC-DPQOWFAMSA-N
XLogP	3.16
TPSA	121.96 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid (CID 23647134) is (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid is CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid?

The InChIKey is BOXKSUJUMGYENC-DPQOWFAMSA-N. The full InChI is InChI=1S/C27H32F3N3O5/c1-15(2)25(27(36)37)38-19-7-5-16(6-8-19)14-32-26(35)23-4-3-9-33(23)24(34)12-18(31)10-17-11-21(29)22(30)13-20(17)28/h5-8,11,13,15,18,23,25H,3-4,9-10,12,14,31H2,1-2H3,(H,32,35)(H,36,37)/t18-,23+,25+/m1/s1.

What are the key properties of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid?

(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid has a molecular weight of 535.56 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid is sourced from PubChem (CID 23647134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).