(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

C21H22N2O3 — CID 2597519

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22N2O3/c1-3-14(2)22-19(24)18(13-15-9-5-4-6-10-15)23-20(25)16-11-7-8-12-17(16)21(23)26/h4-12,14,18H,3,13H2,1-2H3,(H,22,24)/t14-,18-/m0/s1
InChIKeyQREVQQMQRSYYFI-KSSFIOAISA-N
MW350.42 g/mol
LogP2.81
Rot. Bonds6

About (2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (PubChem CID 2597519) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
PubChem CID2597519
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22N2O3/c1-3-14(2)22-19(24)18(13-15-9-5-4-6-10-15)23-20(25)16-11-7-8-12-17(16)21(23)26/h4-12,14,18H,3,13H2,1-2H3,(H,22,24)/t14-,18-/m0/s1
InChIKeyQREVQQMQRSYYFI-KSSFIOAISA-N
XLogP2.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]propyl]-3-phenylpropanamide
CID 4158596
(2R)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1069316
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(1-phenylethyl)propanamide
CID 3148598
methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate
CID 8927874
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
N-(2-aminoethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 19739690
2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]ethyl-di(propan-2-yl)azanium
CID 8927721
N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2922015
N-butan-2-yl-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 47137532
2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid
CID 1272939
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
CID 26734028

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (CID 2597519) is (2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The InChIKey is QREVQQMQRSYYFI-KSSFIOAISA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-14(2)22-19(24)18(13-15-9-5-4-6-10-15)23-20(25)16-11-7-8-12-17(16)21(23)26/h4-12,14,18H,3,13H2,1-2H3,(H,22,24)/t14-,18-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide has a molecular weight of 350.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 2597519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).