(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

C18H21N2O6- — CID 131740690

IUPAC(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N([C@@H](Cc1ccccc1)C(=O)[O-])N1C(=O)CCC1=O
InChIInChI=1S/C18H22N2O6/c1-18(2,3)26-17(25)19(20-14(21)9-10-15(20)22)13(16(23)24)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,23,24)/p-1/t13-/m0/s1
InChIKeyFTOLTVWTWZSCPQ-ZDUSSCGKSA-M
MW361.37 g/mol
LogP0.65
Rot. Bonds5

About (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (PubChem CID 131740690) has the molecular formula C18H21N2O6- and a molecular weight of 361.37 g/mol. Its IUPAC name is (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
PubChem CID131740690
Molecular FormulaC18H21N2O6-
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N([C@@H](Cc1ccccc1)C(=O)[O-])N1C(=O)CCC1=O
InChIInChI=1S/C18H22N2O6/c1-18(2,3)26-17(25)19(20-14(21)9-10-15(20)22)13(16(23)24)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,23,24)/p-1/t13-/m0/s1
InChIKeyFTOLTVWTWZSCPQ-ZDUSSCGKSA-M
XLogP0.65
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 7010603
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate
CID 57146693
tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate
CID 87963994
tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 57003733
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
(2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 46878439
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(1-benzylpiperidin-4-yl)carbamate
CID 54190281
2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 174543785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (CID 131740690) is (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)N([C@@H](Cc1ccccc1)C(=O)[O-])N1C(=O)CCC1=O.
What is the InChIKey of (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The InChIKey is FTOLTVWTWZSCPQ-ZDUSSCGKSA-M. The full InChI is InChI=1S/C18H22N2O6/c1-18(2,3)26-17(25)19(20-14(21)9-10-15(20)22)13(16(23)24)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,23,24)/p-1/t13-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate has a molecular weight of 361.37 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 131740690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).