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

C16H29N3O4 — CID 14888128

IUPACmethyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C
InChIInChI=1S/C16H29N3O4/c1-9(2)12(17)14(20)18-13(10(3)4)15(21)19-8-6-7-11(19)16(22)23-5/h9-13H,6-8,17H2,1-5H3,(H,18,20)/t11-,12-,13-/m0/s1
InChIKeyVFTQXJYBGJYDII-AVGNSLFASA-N
MW327.43 g/mol
LogP0.27
Rot. Bonds6

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

methyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 14888128) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID14888128
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Namemethyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C
InChIInChI=1S/C16H29N3O4/c1-9(2)12(17)14(20)18-13(10(3)4)15(21)19-8-6-7-11(19)16(22)23-5/h9-13H,6-8,17H2,1-5H3,(H,18,20)/t11-,12-,13-/m0/s1
InChIKeyVFTQXJYBGJYDII-AVGNSLFASA-N
XLogP0.27
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate (CID 14888128) is methyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VFTQXJYBGJYDII-AVGNSLFASA-N. The full InChI is InChI=1S/C16H29N3O4/c1-9(2)12(17)14(20)18-13(10(3)4)15(21)19-8-6-7-11(19)16(22)23-5/h9-13H,6-8,17H2,1-5H3,(H,18,20)/t11-,12-,13-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 14888128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).