methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate

C18H33N3O4 — CID 166893534

IUPACmethyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate
SMILESCN[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CC(C)(C)NC1=O)C(=O)OC
InChIInChI=1S/C18H33N3O4/c1-17(2,3)10-13(19-6)15(23)20-12(16(24)25-7)8-11-9-18(4,5)21-14(11)22/h11-13,19H,8-10H2,1-7H3,(H,20,23)(H,21,22)/t11-,12+,13+/m1/s1
InChIKeyASSOOIBZBOLMGQ-AGIUHOORSA-N
MW355.48 g/mol
LogP0.97
Rot. Bonds7

About methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 166893534) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate
PubChem CID166893534
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Namemethyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate
SMILESCN[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CC(C)(C)NC1=O)C(=O)OC
InChIInChI=1S/C18H33N3O4/c1-17(2,3)10-13(19-6)15(23)20-12(16(24)25-7)8-11-9-18(4,5)21-14(11)22/h11-13,19H,8-10H2,1-7H3,(H,20,23)(H,21,22)/t11-,12+,13+/m1/s1
InChIKeyASSOOIBZBOLMGQ-AGIUHOORSA-N
XLogP0.97
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162479345
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate
CID 162479406
tert-butyl N-[1-[[1-[[1-amino-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 175458022
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate
CID 166893082
N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-5-methoxy-1H-indole-2-carboxamide
CID 166893508
(2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid
CID 175458218
tert-butyl N-[(2S)-3-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 162695953
N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-6,7-dichloro-1H-indole-2-carboxamide
CID 166893587
CID 176706795
CID 176706795
methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate
CID 167608778
[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamic acid
CID 175890922
tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 166893777

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate (CID 166893534) is methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate is CN[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CC(C)(C)NC1=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is ASSOOIBZBOLMGQ-AGIUHOORSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-17(2,3)10-13(19-6)15(23)20-12(16(24)25-7)8-11-9-18(4,5)21-14(11)22/h11-13,19H,8-10H2,1-7H3,(H,20,23)(H,21,22)/t11-,12+,13+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate?
methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 355.48 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-4,4-dimethyl-2-(methylamino)pentanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 166893534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).