(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid

C30H47FN2O7 — CID 145192131

IUPAC(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid

SMILESCN[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](C)C(=O)O

InChIInChI=1S/C30H47FN2O7/c1-18(2)15-22(32-9)27(37)40-24(16-20-11-13-21(14-12-20)29(4,5)6)25(34)33(10)23(17-30(7,8)31)28(38)39-19(3)26(35)36/h11-14,18-19,22-24,32H,15-17H2,1-10H3,(H,35,36)/t19-,22+,23+,24-/m1/s1

InChIKeyJUMZHIUKZABYJN-QLBRKBSLSA-N

MW566.71 g/mol

LogP4.05

Rot. Bonds14

About (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid

(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid (PubChem CID 145192131) has the molecular formula C30H47FN2O7 and a molecular weight of 566.71 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid.

Molecular Properties

Compound Name	(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid
PubChem CID	145192131
Molecular Formula	C30H47FN2O7
Molecular Weight	566.71 g/mol
Exact Mass	566.34
IUPAC Name	(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid
SMILES	CN[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](C)C(=O)O
InChI	InChI=1S/C30H47FN2O7/c1-18(2)15-22(32-9)27(37)40-24(16-20-11-13-21(14-12-20)29(4,5)6)25(34)33(10)23(17-30(7,8)31)28(38)39-19(3)26(35)36/h11-14,18-19,22-24,32H,15-17H2,1-10H3,(H,35,36)/t19-,22+,23+,24-/m1/s1
InChIKey	JUMZHIUKZABYJN-QLBRKBSLSA-N
XLogP	4.05
TPSA	122.24 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid?

The IUPAC name of (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid (CID 145192131) is (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid.

What is the SMILES notation for (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid?

The canonical SMILES for (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid is CN[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid?

The InChIKey is JUMZHIUKZABYJN-QLBRKBSLSA-N. The full InChI is InChI=1S/C30H47FN2O7/c1-18(2)15-22(32-9)27(37)40-24(16-20-11-13-21(14-12-20)29(4,5)6)25(34)33(10)23(17-30(7,8)31)28(38)39-19(3)26(35)36/h11-14,18-19,22-24,32H,15-17H2,1-10H3,(H,35,36)/t19-,22+,23+,24-/m1/s1.

What are the key properties of (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid?

(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid has a molecular weight of 566.71 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid is sourced from PubChem (CID 145192131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).