(3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C18H32N2O5 — CID 66969746

IUPAC(3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC1CC(=O)N(C([C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C18H32N2O5/c1-11-8-13(21)20(10-11)15(17(2,3)4)12(9-14(22)23)19-16(24)25-18(5,6)7/h11-12,15H,8-10H2,1-7H3,(H,19,24)(H,22,23)/t11?,12-,15?/m0/s1
InChIKeyWMRFSNUVHAUPCR-AVERBVTBSA-N
MW356.46 g/mol
LogP2.64
Rot. Bonds5

About (3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 66969746) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is (3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID66969746
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Name(3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC1CC(=O)N(C([C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C18H32N2O5/c1-11-8-13(21)20(10-11)15(17(2,3)4)12(9-14(22)23)19-16(24)25-18(5,6)7/h11-12,15H,8-10H2,1-7H3,(H,19,24)(H,22,23)/t11?,12-,15?/m0/s1
InChIKeyWMRFSNUVHAUPCR-AVERBVTBSA-N
XLogP2.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid
CID 66969868
(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid
CID 66969939
Boc-bAla(3S-iBu)-bAla(3S-iBu)-OH
CID 168303416
(4R)-5-methyl-4-[[(4R)-5-methyl-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 168303417
3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid
CID 66969747
(3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 66969956
(2S)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-pyrrolidin-1-ylethyl]pentanoic acid
CID 68431325
2-[1-[(2-Methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-pyrrolidin-1-ylethyl]pentanoic acid
CID 68435815
(3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87219761
2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidin-2-yl]acetic acid
CID 89464799
2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidin-2-yl]acetic acid
CID 89464887
(2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 134562251

Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 66969746) is (3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC1CC(=O)N(C([C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(C)(C)C)C1.
What is the InChIKey of (3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is WMRFSNUVHAUPCR-AVERBVTBSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-11-8-13(21)20(10-11)15(17(2,3)4)12(9-14(22)23)19-16(24)25-18(5,6)7/h11-12,15H,8-10H2,1-7H3,(H,19,24)(H,22,23)/t11?,12-,15?/m0/s1.
What are the key properties of (3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 356.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 66969746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).