(2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid

C25H29N3O6 — CID 70086665

IUPAC(2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESC[C@@H](CCN[C@H](CCN1C(=O)c2ccc(O)cc2C1=O)C(=O)O)CC(=O)NCc1ccccc1
InChIInChI=1S/C25H29N3O6/c1-16(13-22(30)27-15-17-5-3-2-4-6-17)9-11-26-21(25(33)34)10-12-28-23(31)19-8-7-18(29)14-20(19)24(28)32/h2-8,14,16,21,26,29H,9-13,15H2,1H3,(H,27,30)(H,33,34)/t16-,21+/m0/s1
InChIKeyPOXUFWDKPVJRSI-HRAATJIYSA-N
MW467.52 g/mol
LogP2.15
Rot. Bonds12

About (2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid

(2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 70086665) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is (2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID70086665
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name(2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESC[C@@H](CCN[C@H](CCN1C(=O)c2ccc(O)cc2C1=O)C(=O)O)CC(=O)NCc1ccccc1
InChIInChI=1S/C25H29N3O6/c1-16(13-22(30)27-15-17-5-3-2-4-6-17)9-11-26-21(25(33)34)10-12-28-23(31)19-8-7-18(29)14-20(19)24(28)32/h2-8,14,16,21,26,29H,9-13,15H2,1H3,(H,27,30)(H,33,34)/t16-,21+/m0/s1
InChIKeyPOXUFWDKPVJRSI-HRAATJIYSA-N
XLogP2.15
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of (2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid (CID 70086665) is (2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for (2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for (2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid is C[C@@H](CCN[C@H](CCN1C(=O)c2ccc(O)cc2C1=O)C(=O)O)CC(=O)NCc1ccccc1.
What is the InChIKey of (2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is POXUFWDKPVJRSI-HRAATJIYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-16(13-22(30)27-15-17-5-3-2-4-6-17)9-11-26-21(25(33)34)10-12-28-23(31)19-8-7-18(29)14-20(19)24(28)32/h2-8,14,16,21,26,29H,9-13,15H2,1H3,(H,27,30)(H,33,34)/t16-,21+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid?
(2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 467.52 g/mol, XLogP of 2.15, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-5-(benzylamino)-3-methyl-5-oxopentyl]amino]-4-(5-hydroxy-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 70086665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).