methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate

C19H34N2O4 — CID 162414322

IUPACmethyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)[C@@H](C)CC
InChIInChI=1S/C19H34N2O4/c1-7-12(3)14(5)18(23)21-11-9-10-15(21)17(22)20-16(13(4)8-2)19(24)25-6/h12-16H,7-11H2,1-6H3,(H,20,22)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyUCRMQWDPGXZYAT-QXKUPLGCSA-N
MW354.49 g/mol
LogP2.36
Rot. Bonds8

About methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate (PubChem CID 162414322) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
PubChem CID162414322
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Namemethyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)[C@@H](C)CC
InChIInChI=1S/C19H34N2O4/c1-7-12(3)14(5)18(23)21-11-9-10-15(21)17(22)20-16(13(4)8-2)19(24)25-6/h12-16H,7-11H2,1-6H3,(H,20,22)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyUCRMQWDPGXZYAT-QXKUPLGCSA-N
XLogP2.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate (CID 162414322) is methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)[C@@H](C)CC.
What is the InChIKey of methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?
The InChIKey is UCRMQWDPGXZYAT-QXKUPLGCSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-7-12(3)14(5)18(23)21-11-9-10-15(21)17(22)20-16(13(4)8-2)19(24)25-6/h12-16H,7-11H2,1-6H3,(H,20,22)/t12-,13-,14-,15-,16-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate has a molecular weight of 354.49 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 162414322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).