(2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate

C24H32N4O8 — CID 67648744

IUPAC(2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
SMILESCc1cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c(=O)[nH]c1=O.N[C@@H](C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H21N3O4.C10H11NO4/c1-9-7-17(12(19)15-11(9)18)10-5-6-16(8-10)13(20)21-14(2,3)4;11-8(9(12)13)10(14)15-6-7-4-2-1-3-5-7/h7,10H,5-6,8H2,1-4H3,(H,15,18,19);1-5,8H,6,11H2,(H,12,13)/t10-;8-/m10/s1
InChIKeyCIDPFLZXHDAUMC-VRGCIBTBSA-N
MW504.54 g/mol
LogP1.17
Rot. Bonds5

About (2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate

(2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 67648744) has the molecular formula C24H32N4O8 and a molecular weight of 504.54 g/mol. Its IUPAC name is (2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
PubChem CID67648744
Molecular FormulaC24H32N4O8
Molecular Weight504.54 g/mol
Exact Mass504.22
IUPAC Name(2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
SMILESCc1cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c(=O)[nH]c1=O.N[C@@H](C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H21N3O4.C10H11NO4/c1-9-7-17(12(19)15-11(9)18)10-5-6-16(8-10)13(20)21-14(2,3)4;11-8(9(12)13)10(14)15-6-7-4-2-1-3-5-7/h7,10H,5-6,8H2,1-4H3,(H,15,18,19);1-5,8H,6,11H2,(H,12,13)/t10-;8-/m10/s1
InChIKeyCIDPFLZXHDAUMC-VRGCIBTBSA-N
XLogP1.17
TPSA174.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2,6-dimethyl-4-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]piperazine-1-carboxylate
CID 175593373
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl 4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate
CID 18321429
(4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54229923
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
tert-butyl 3-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 121209941

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of (2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate (CID 67648744) is (2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for (2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate is Cc1cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c(=O)[nH]c1=O.N[C@@H](C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is CIDPFLZXHDAUMC-VRGCIBTBSA-N. The full InChI is InChI=1S/C14H21N3O4.C10H11NO4/c1-9-7-17(12(19)15-11(9)18)10-5-6-16(8-10)13(20)21-14(2,3)4;11-8(9(12)13)10(14)15-6-7-4-2-1-3-5-7/h7,10H,5-6,8H2,1-4H3,(H,15,18,19);1-5,8H,6,11H2,(H,12,13)/t10-;8-/m10/s1.
What are the key properties of (2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
(2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-oxo-3-phenylmethoxypropanoic acid;tert-butyl (3R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67648744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).