[(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate

C15H25N3O5 — CID 87070196

IUPAC[(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate
SMILESCC(C)[C@H](N)C(=O)OC(=O)[C@@H]1CCCN1OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H25N3O5/c1-9(2)12(16)15(21)22-14(20)11-6-4-8-18(11)23-13(19)10-5-3-7-17-10/h9-12,17H,3-8,16H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyRFAIGZKDFSDBJF-SRVKXCTJSA-N
MW327.38 g/mol
LogP-0.29
Rot. Bonds5

About [(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate

[(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate (PubChem CID 87070196) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate
PubChem CID87070196
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name[(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate
SMILESCC(C)[C@H](N)C(=O)OC(=O)[C@@H]1CCCN1OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H25N3O5/c1-9(2)12(16)15(21)22-14(20)11-6-4-8-18(11)23-13(19)10-5-3-7-17-10/h9-12,17H,3-8,16H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyRFAIGZKDFSDBJF-SRVKXCTJSA-N
XLogP-0.29
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate
CID 122511081
2-amino-3-methylbutanoic acid;pyrrolidine-2-carboxylic acid
CID 22457430
carbamoyl (2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 87975770
2-amino-3-methyl-1-[2-(pyrrolidine-2-carbonyl)pyrrolidin-1-yl]pentan-1-one
CID 21076494
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid
CID 88686568
[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88779093
(2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid
CID 54516256
chloromethyl pyrrolidine-2-carboxylate
CID 68787302
1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid
CID 87758528
(1-propan-2-ylazetidin-3-yl) (2S)-pyrrolidine-2-carboxylate
CID 58029632
(2-amino-1-cyclohexylpropyl) pyrrolidine-2-carboxylate
CID 70180771

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate (CID 87070196) is [(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate is CC(C)[C@H](N)C(=O)OC(=O)[C@@H]1CCCN1OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate?
The InChIKey is RFAIGZKDFSDBJF-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H25N3O5/c1-9(2)12(16)15(21)22-14(20)11-6-4-8-18(11)23-13(19)10-5-3-7-17-10/h9-12,17H,3-8,16H2,1-2H3/t10-,11-,12-/m0/s1.
What are the key properties of [(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate?
[(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate has a molecular weight of 327.38 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 87070196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).