benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate

C18H26N2O5 — CID 58814998

IUPACbenzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)15(19)16(23)20-9-12(21)14(22)13(20)17(24)25-10-11-7-5-4-6-8-11/h4-8,12-15,21-22H,9-10,19H2,1-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyPCMDWXSPSNWXOV-ZQDZILKHSA-N
MW350.42 g/mol
LogP0.04
Rot. Bonds4

About benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate

benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate (PubChem CID 58814998) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
PubChem CID58814998
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namebenzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)15(19)16(23)20-9-12(21)14(22)13(20)17(24)25-10-11-7-5-4-6-8-11/h4-8,12-15,21-22H,9-10,19H2,1-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyPCMDWXSPSNWXOV-ZQDZILKHSA-N
XLogP0.04
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate (CID 58814998) is benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate is CC(C)(C)[C@H](N)C(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate?
The InChIKey is PCMDWXSPSNWXOV-ZQDZILKHSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)15(19)16(23)20-9-12(21)14(22)13(20)17(24)25-10-11-7-5-4-6-8-11/h4-8,12-15,21-22H,9-10,19H2,1-3H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate?
benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 58814998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).